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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/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-d93b56c5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-d93b56c5/inputs/seq.fa: 2 curr_seq: _GGGUCAUGUUAAUUGGGAAUU_ curr_seq: _UUCCCAAUUAACAUGACCCGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGUCAUGUUAAUUGGGAAUU chainId: B, chainSeq: UUCCCAAUUAACAUGACCCGG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((.._ chain: 2: _))))))))))))))))))).._ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 644.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860161 (E_RNA) where: Base-Base interactions energy: -3.765 where: short stacking energy: -3.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 748.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -369.674921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.674921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.041138 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -83.579 Base-Backbone interact. energy: -1.594 local terms energy: -126.079299 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -338.764371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.764371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703650 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -73.404 Base-Backbone interact. energy: 0.352 local terms energy: -94.754920 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -347.017448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.137633 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.262 local terms energy: -112.583417 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -357.830653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.830653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013430 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.304 local terms energy: -117.101208 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -387.509627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.509627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.302700 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.805 local terms energy: -117.416011 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -327.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.093720 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.078 local terms energy: -104.768715 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -319.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683360 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.395 local terms energy: -98.333825 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -263.455301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.918645 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.565 local terms energy: -89.853024 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -244.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.755960 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.419 local terms energy: -85.313192 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -1.854 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -294.411738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.528404 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.224 local terms energy: -93.882601 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -377.184759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040481 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.120 local terms energy: -120.423726 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -376.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449216 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.685 local terms energy: -99.075524 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -358.027086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326114 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.655 local terms energy: -100.858049 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -418.053048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.053048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.683619 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.683 local terms energy: -110.552663 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -374.104587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.104587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389761 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.119 local terms energy: -98.676863 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -341.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292105 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.110 local terms energy: -106.525628 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -338.307745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.683501 (E_RNA) where: Base-Base interactions energy: -238.943 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.466 local terms energy: -108.883474 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -280.812479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.812479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.175735 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -75.687 Base-Backbone interact. energy: 0.921 local terms energy: -98.570739 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 20.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -271.683979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.683979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.488197 (E_RNA) where: Base-Base interactions energy: -189.153 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.761 local terms energy: -95.574065 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 13.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -294.200039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852966 (E_RNA) where: Base-Base interactions energy: -213.591 where: short stacking energy: -82.158 Base-Backbone interact. energy: 5.627 local terms energy: -100.889113 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -382.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.859044 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.407 local terms energy: -114.833613 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -361.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.821846 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.076 local terms energy: -107.947181 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -432.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.942263 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.586 local terms energy: -117.809398 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457342 (E_RNA) where: Base-Base interactions energy: -267.716 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.946 local terms energy: -102.048126 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.481881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.481881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.304043 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.453 local terms energy: -105.622358 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.947747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.815374 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.509 local terms energy: -98.510837 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 14.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -345.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.647202 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.239 local terms energy: -107.295252 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -344.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.521035 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -100.656 Base-Backbone interact. energy: 0.641 local terms energy: -97.185223 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -338.498840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.498840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476216 (E_RNA) where: Base-Base interactions energy: -246.255 where: short stacking energy: -85.390 Base-Backbone interact. energy: 0.599 local terms energy: -103.936683 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -275.304004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.189752 (E_RNA) where: Base-Base interactions energy: -200.486 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.532 local terms energy: -96.172486 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -398.619729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.175800 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.325 local terms energy: -102.843933 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.699108 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.214 local terms energy: -138.813345 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -356.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.093467 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.016 local terms energy: -112.403503 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -416.133312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250436 (E_RNA) where: Base-Base interactions energy: -306.158 where: short stacking energy: -116.953 Base-Backbone interact. energy: 0.219 local terms energy: -118.631711 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -353.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756033 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.750 local terms energy: -110.180991 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -363.322404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.322404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.598725 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.470 local terms energy: -106.139084 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 12.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -350.485979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691347 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.482 local terms energy: -94.807012 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -419.478850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.220840 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.634 local terms energy: -116.231335 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -356.108018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490165 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.037 local terms energy: -100.804510 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -281.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939104 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.877 local terms energy: -84.882279 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -474.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535810 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.531 local terms energy: -134.742197 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -411.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.734589 (E_RNA) where: Base-Base interactions energy: -307.905 where: short stacking energy: -97.386 Base-Backbone interact. energy: 0.355 local terms energy: -109.305291 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -444.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.508966 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.044 local terms energy: -122.542647 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -347.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984763 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -91.172 Base-Backbone interact. energy: -1.088 local terms energy: -104.538853 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -402.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.603527 (E_RNA) where: Base-Base interactions energy: -279.180 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.107 local terms energy: -128.316624 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -348.878513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353573 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.362 local terms energy: -97.065728 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -439.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.796202 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.655 local terms energy: -113.673335 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -356.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.521798 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.585 local terms energy: -104.739054 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -412.284971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.284971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.714790 (E_RNA) where: Base-Base interactions energy: -300.334 where: short stacking energy: -116.157 Base-Backbone interact. energy: 0.363 local terms energy: -116.855905 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -306.834366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725872 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -78.118 Base-Backbone interact. energy: -1.236 local terms energy: -104.910732 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -473.430237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177524 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.234 local terms energy: -131.203786 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -456.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.431955 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -131.323 Base-Backbone interact. energy: 0.187 local terms energy: -133.018184 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -421.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.536989 (E_RNA) where: Base-Base interactions energy: -293.127 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.321 local terms energy: -141.440477 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -430.658672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.658672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749105 (E_RNA) where: Base-Base interactions energy: -303.605 where: short stacking energy: -111.909 Base-Backbone interact. energy: 0.450 local terms energy: -131.476796 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -336.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767323 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -97.581 Base-Backbone interact. energy: -0.610 local terms energy: -93.598836 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -314.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.370560 (E_RNA) where: Base-Base interactions energy: -217.026 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.746 local terms energy: -111.597731 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -491.864685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.864685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485897 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.901 local terms energy: -115.565769 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -461.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.661570 (E_RNA) where: Base-Base interactions energy: -330.880 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.093 local terms energy: -136.688292 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -427.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.301149 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.069 local terms energy: -126.585080 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 6.781 (S_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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -448.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851964 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.532 local terms energy: -133.946174 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -333.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.698023 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -93.993 Base-Backbone interact. energy: -1.907 local terms energy: -102.082283 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 18.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -322.493989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.493989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054784 (E_RNA) where: Base-Base interactions energy: -229.125 where: short stacking energy: -85.157 Base-Backbone interact. energy: -2.220 local terms energy: -110.972074 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 19.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -337.453801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.887431 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.944 local terms energy: -93.845700 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -500.285052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590598 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.052 local terms energy: -122.450053 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -443.119554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.119554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.361022 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -114.821 Base-Backbone interact. energy: -0.073 local terms energy: -128.440536 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -33.107 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -451.312266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373367 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.047 local terms energy: -118.060054 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -463.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412707 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -128.829 Base-Backbone interact. energy: 1.993 local terms energy: -131.447263 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -453.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.594958 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -124.927 Base-Backbone interact. energy: -0.381 local terms energy: -140.945368 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -366.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445584 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.416 local terms energy: -110.925909 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -343.974767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.041592 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.962 local terms energy: -105.233335 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 20.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -406.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805121 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.556 local terms energy: -119.350574 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -345.704982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.704982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.387890 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.763 local terms energy: -111.313954 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105308 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.059 local terms energy: -139.390094 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -436.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874393 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.059 local terms energy: -139.634222 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 8.623 (S_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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -440.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643530 (E_RNA) where: Base-Base interactions energy: -326.562 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.310 local terms energy: -118.771519 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -462.583642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651093 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.616 local terms energy: -136.556401 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -401.113220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.388036 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.593 local terms energy: -111.568082 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -344.618645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.262660 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -96.727 Base-Backbone interact. energy: -1.146 local terms energy: -119.150531 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -323.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.582047 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.667 local terms energy: -97.672182 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -396.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.968829 (E_RNA) where: Base-Base interactions energy: -294.038 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.535 local terms energy: -107.148366 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -347.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.920996 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -92.777 Base-Backbone interact. energy: -2.152 local terms energy: -92.849749 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.663513 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -136.658 Base-Backbone interact. energy: 0.798 local terms energy: -120.990101 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -477.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009639 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -140.702 Base-Backbone interact. energy: 2.499 local terms energy: -135.188813 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -432.267590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636112 (E_RNA) where: Base-Base interactions energy: -308.468 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.127 local terms energy: -130.040818 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -481.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.186334 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.986 local terms energy: -135.927950 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -435.264894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.264894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.990433 (E_RNA) where: Base-Base interactions energy: -325.279 where: short stacking energy: -116.492 Base-Backbone interact. energy: 2.041 local terms energy: -119.751894 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -394.994677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.994677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.801390 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -109.531 Base-Backbone interact. energy: -1.575 local terms energy: -110.477076 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -375.861477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.648342 (E_RNA) where: Base-Base interactions energy: -269.989 where: short stacking energy: -97.496 Base-Backbone interact. energy: -1.250 local terms energy: -112.409564 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -413.894832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.237228 (E_RNA) where: Base-Base interactions energy: -301.547 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.328 local terms energy: -114.362335 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -362.017647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.017647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.194953 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -100.544 Base-Backbone interact. energy: 1.745 local terms energy: -104.775330 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -353.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.662131 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -96.606 Base-Backbone interact. energy: -1.405 local terms energy: -100.135680 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 13.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -491.754478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.754478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.890942 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.437 local terms energy: -127.416652 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.382110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097510 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.104 local terms energy: -135.460870 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -486.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391660 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -127.931 Base-Backbone interact. energy: -1.435 local terms energy: -151.597949 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -414.791426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.791426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.912885 (E_RNA) where: Base-Base interactions energy: -299.259 where: short stacking energy: -111.476 Base-Backbone interact. energy: 0.388 local terms energy: -126.419237 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -453.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114491 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.675 local terms energy: -131.602353 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969961 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.203 local terms energy: -129.047233 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -437.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.427478 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.235 local terms energy: -116.350818 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -376.186068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445430 (E_RNA) where: Base-Base interactions energy: -281.576 where: short stacking energy: -100.007 Base-Backbone interact. energy: -1.271 local terms energy: -103.598543 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -406.545992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.545992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379444 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.315 local terms energy: -102.013680 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -341.191811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.191811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.074697 (E_RNA) where: Base-Base interactions energy: -258.531 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.103 local terms energy: -92.440112 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -488.518757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409948 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.329 local terms energy: -149.964710 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -496.163999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.163999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.040750 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -135.470 Base-Backbone interact. energy: -1.268 local terms energy: -146.119643 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -498.572639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.572639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427204 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.008 local terms energy: -126.727570 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.460264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.460264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.290204 (E_RNA) where: Base-Base interactions energy: -365.722 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.143 local terms energy: -118.424611 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -33.806 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: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -416.322030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.322030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.161989 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.461 local terms energy: -118.289446 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -435.669857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.669857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.876657 (E_RNA) where: Base-Base interactions energy: -341.067 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.427 local terms energy: -100.304915 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.430200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678847 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -118.872 Base-Backbone interact. energy: 6.713 local terms energy: -101.847818 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -433.691217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.071582 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.439 local terms energy: -132.276058 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -397.108591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.108591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.175439 (E_RNA) where: Base-Base interactions energy: -287.781 where: short stacking energy: -104.254 Base-Backbone interact. energy: 0.588 local terms energy: -113.982611 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -511.283910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.283910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.157691 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -143.764 Base-Backbone interact. energy: -1.285 local terms energy: -146.853707 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.011 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: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -494.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692487 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.755 local terms energy: -144.959621 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -487.743830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262461 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.006 local terms energy: -134.482253 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 3.519 (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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -482.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176281 (E_RNA) where: Base-Base interactions energy: -341.440 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.889 local terms energy: -145.847502 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -461.476175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692022 (E_RNA) where: Base-Base interactions energy: -337.116 where: short stacking energy: -118.216 Base-Backbone interact. energy: 0.207 local terms energy: -131.913508 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -400.979265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.979265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.496832 (E_RNA) where: Base-Base interactions energy: -283.416 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.938 local terms energy: -124.756564 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -445.109808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.109808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.848514 (E_RNA) where: Base-Base interactions energy: -323.079 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.030 local terms energy: -124.739751 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -365.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749887 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -104.892 Base-Backbone interact. energy: 3.257 local terms energy: -111.025763 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -385.862637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.862637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945921 (E_RNA) where: Base-Base interactions energy: -287.476 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.795 local terms energy: -111.674529 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 14.083 (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: 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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -519.731833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.731833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892447 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -151.626 Base-Backbone interact. energy: 0.075 local terms energy: -146.197380 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -501.532614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.532614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442644 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.321 local terms energy: -139.339528 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -486.456583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.456583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.194734 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.016 local terms energy: -129.418870 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -485.982934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875620 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -139.977 Base-Backbone interact. energy: 0.011 local terms energy: -140.427310 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -485.177829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928850 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.405 local terms energy: -129.659572 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -462.361900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.111418 (E_RNA) where: Base-Base interactions energy: -332.494 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.379 local terms energy: -133.239106 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -433.882154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.882154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.523126 (E_RNA) where: Base-Base interactions energy: -300.945 where: short stacking energy: -113.705 Base-Backbone interact. energy: -1.563 local terms energy: -136.014966 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -407.118281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.118281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.200335 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -125.577 Base-Backbone interact. energy: 1.012 local terms energy: -112.476796 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 9.082 (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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -368.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937208 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.350 local terms energy: -97.995837 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -399.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.028268 (E_RNA) where: Base-Base interactions energy: -296.535 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.190 local terms energy: -114.302927 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -516.277309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538829 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.088 local terms energy: -156.902650 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -510.871302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010394 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.620 local terms energy: -149.348040 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -494.257334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442562 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.035 local terms energy: -122.882966 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 4.185 (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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -489.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.275941 (E_RNA) where: Base-Base interactions energy: -352.571 where: short stacking energy: -144.390 Base-Backbone interact. energy: -1.348 local terms energy: -143.016167 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -519.564604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.564604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062053 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -155.308 Base-Backbone interact. energy: 0.335 local terms energy: -124.408985 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -460.323420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.323420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.826810 (E_RNA) where: Base-Base interactions energy: -334.131 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.298 local terms energy: -128.398699 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.526448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.615860 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -123.263 Base-Backbone interact. energy: -1.136 local terms energy: -114.007232 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -34.568 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -445.140991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.140991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300821 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.232 local terms energy: -135.629940 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -370.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488055 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -94.777 Base-Backbone interact. energy: 0.846 local terms energy: -99.200474 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -529.116401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296846 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -146.795 Base-Backbone interact. energy: 0.728 local terms energy: -153.210066 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 4.180 (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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -508.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286862 (E_RNA) where: Base-Base interactions energy: -371.369 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.140 local terms energy: -139.778116 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -37.084 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.119653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886248 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.682 local terms energy: -136.060867 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 3.767 (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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -536.966507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071032 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.860 local terms energy: -134.721379 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.105 (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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -473.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.973374 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.221 local terms energy: -124.510835 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -482.619682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.619682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628665 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.376 local terms energy: -124.763314 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -38.722 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.707585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.707585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.390330 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.292 local terms energy: -126.366924 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.692082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.366797 (E_RNA) where: Base-Base interactions energy: -305.416 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.525 local terms energy: -128.426423 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -347.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789848 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -109.023 Base-Backbone interact. energy: 1.663 local terms energy: -85.605491 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -525.350690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879361 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.670 local terms energy: -141.517754 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -508.688589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106873 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.010 local terms energy: -133.182122 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -535.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258545 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.257 local terms energy: -137.677066 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.131 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: 18 Temperature: 1.050000 Total energy: -485.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432408 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -136.366 Base-Backbone interact. energy: -1.618 local terms energy: -136.239855 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.459 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -489.579047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996397 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.642 local terms energy: -130.099818 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.147 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -455.655688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.616827 (E_RNA) where: Base-Base interactions energy: -326.810 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.360 local terms energy: -138.784836 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -447.740691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.237380 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -138.422 Base-Backbone interact. energy: 2.903 local terms energy: -122.175839 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -442.214636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.568006 (E_RNA) where: Base-Base interactions energy: -324.446 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.093 local terms energy: -119.029161 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.134 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -349.528748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.528748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.915268 (E_RNA) where: Base-Base interactions energy: -250.901 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.460 local terms energy: -103.554226 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -346.583931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.583931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245730 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.549 local terms energy: -103.315339 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -514.081129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403760 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.418 local terms energy: -139.426645 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069610 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.703 local terms energy: -144.262769 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -503.841859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707341 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -138.788 Base-Backbone interact. energy: 0.490 local terms energy: -140.326363 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -35.064 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -495.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.298228 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.308 local terms energy: -137.154577 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -34.636 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319891 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.609 local terms energy: -132.818687 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -473.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483503 (E_RNA) where: Base-Base interactions energy: -344.217 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.038 local terms energy: -130.229127 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.228 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -457.653039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.653039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.714473 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.491 local terms energy: -131.016910 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -449.684578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.870749 (E_RNA) where: Base-Base interactions energy: -330.784 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.307 local terms energy: -121.779914 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -355.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.172539 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.175 local terms energy: -92.363964 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -350.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.832105 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.584 local terms energy: -105.738080 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -565.231656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359672 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.430 local terms energy: -155.518392 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -517.903795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.903795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198953 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.955 local terms energy: -153.972140 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -505.515576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.515576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926500 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.117 local terms energy: -142.624514 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -498.130934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.471346 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.671 local terms energy: -132.275839 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -519.293767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418483 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.243 local terms energy: -149.092497 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -480.881297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638953 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.804 local terms energy: -129.264382 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -459.468910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.927611 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -126.194 Base-Backbone interact. energy: -2.035 local terms energy: -130.773390 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 5.459 (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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -450.278190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.751365 (E_RNA) where: Base-Base interactions energy: -331.475 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.170 local terms energy: -123.106968 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -373.109553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.096850 (E_RNA) where: Base-Base interactions energy: -279.926 where: short stacking energy: -111.272 Base-Backbone interact. energy: 0.466 local terms energy: -104.637150 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.115048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.541315 (E_RNA) where: Base-Base interactions energy: -253.291 where: short stacking energy: -99.301 Base-Backbone interact. energy: 2.254 local terms energy: -110.381359 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -571.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499481 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -161.130 Base-Backbone interact. energy: -1.111 local terms energy: -158.944988 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -518.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407172 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.196 local terms energy: -145.490462 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -502.932898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013166 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -137.210 Base-Backbone interact. energy: -2.142 local terms energy: -151.628911 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -518.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451370 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.248 local terms energy: -142.019161 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -506.807937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.349977 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.621 local terms energy: -142.473953 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -40.371 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -451.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831300 (E_RNA) where: Base-Base interactions energy: -335.348 where: short stacking energy: -124.041 Base-Backbone interact. energy: 3.056 local terms energy: -121.539266 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 2.259 (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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -478.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178860 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.556 local terms energy: -131.712600 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -35.831 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -381.844673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625199 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.872 local terms energy: -119.094412 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -439.303594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.303594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.672040 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.513 local terms energy: -112.118346 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -324.301195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.301195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.702072 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -86.482 Base-Backbone interact. energy: 3.886 local terms energy: -106.368085 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -565.179374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.314915 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -163.029 Base-Backbone interact. energy: 0.029 local terms energy: -160.832299 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.769 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -528.414836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.414836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.319937 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -150.083 Base-Backbone interact. energy: -1.416 local terms energy: -158.662639 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -549.161052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430091 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.173 local terms energy: -154.541349 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -487.403930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.403930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.086624 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.406 local terms energy: -138.006994 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -479.131943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.131943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.128728 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.391 local terms energy: -132.231859 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -498.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870875 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -138.753 Base-Backbone interact. energy: -1.211 local terms energy: -140.233848 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.119 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.241613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.241613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.376416 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.722 local terms energy: -121.613743 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -390.170778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.170778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724986 (E_RNA) where: Base-Base interactions energy: -281.374 where: short stacking energy: -104.409 Base-Backbone interact. energy: -1.473 local terms energy: -112.878074 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -434.004970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.004970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394489 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.286 local terms energy: -119.009383 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -315.202980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.202980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.409397 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.372 local terms energy: -95.965982 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -565.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816052 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.694 local terms energy: -155.682810 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.616 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: 23 Temperature: 0.950000 Total energy: -553.349497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874335 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.033 local terms energy: -153.127037 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -45.599 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -491.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764331 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.672 local terms energy: -135.856767 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 3.901 (S_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: 23 Temperature: 1.050000 Total energy: -501.195321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.905415 (E_RNA) where: Base-Base interactions energy: -368.105 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.921 local terms energy: -135.721411 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -483.626561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711368 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -142.549 Base-Backbone interact. energy: 0.091 local terms energy: -127.561622 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -505.132509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.359534 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -142.042 Base-Backbone interact. energy: 0.259 local terms energy: -130.868179 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.535 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -506.779343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.401538 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.301 local terms energy: -132.959224 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.573 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -437.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.558850 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.682 local terms energy: -123.318079 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -32.879 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -388.505151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.885954 (E_RNA) where: Base-Base interactions energy: -283.188 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.487 local terms energy: -115.210404 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 10.381 (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: 23 Temperature: 1.350000 Total energy: -319.929662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.929662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843498 (E_RNA) where: Base-Base interactions energy: -232.497 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.127 local terms energy: -100.218849 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 12.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -573.463686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.574608 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.100 local terms energy: -163.232329 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.413 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -565.245407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.245407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300408 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.402 local terms energy: -161.635797 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -510.110938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195940 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -145.643 Base-Backbone interact. energy: 0.893 local terms energy: -134.499743 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.508582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.180716 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.627 local terms energy: -142.598504 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -499.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212522 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.206 local terms energy: -131.563017 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.079 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -480.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.899444 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -141.575 Base-Backbone interact. energy: 2.814 local terms energy: -128.358330 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -508.623885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.151716 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.078 local terms energy: -127.864828 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -42.234 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -449.131592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.402007 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.769 local terms energy: -126.774774 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -394.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.696579 (E_RNA) where: Base-Base interactions energy: -286.438 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.410 local terms energy: -114.848500 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 7.060 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -359.076663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.076663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805167 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -87.912 Base-Backbone interact. energy: 0.513 local terms energy: -104.188125 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -572.415796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519860 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.027 local terms energy: -160.718031 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.994 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -563.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164292 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.507 local terms energy: -154.290816 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -515.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858334 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.104 local terms energy: -144.331821 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.112 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -528.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.953054 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.528 local terms energy: -150.412925 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -487.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941160 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -136.397 Base-Backbone interact. energy: -1.898 local terms energy: -128.682999 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -512.904259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496635 (E_RNA) where: Base-Base interactions energy: -368.688 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.108 local terms energy: -145.041120 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -461.036500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.036500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.301155 (E_RNA) where: Base-Base interactions energy: -341.441 where: short stacking energy: -126.944 Base-Backbone interact. energy: 0.995 local terms energy: -122.855097 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -437.537387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.537387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697606 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -126.819 Base-Backbone interact. energy: 1.808 local terms energy: -125.302946 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 9.160 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -394.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.006572 (E_RNA) where: Base-Base interactions energy: -286.716 where: short stacking energy: -98.284 Base-Backbone interact. energy: 0.496 local terms energy: -112.827612 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -325.621980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.621980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.545638 (E_RNA) where: Base-Base interactions energy: -243.128 where: short stacking energy: -78.879 Base-Backbone interact. energy: 0.823 local terms energy: -95.240549 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -567.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975904 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.282 local terms energy: -168.800408 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -43.975 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: 26 Temperature: 0.950000 Total energy: -561.829718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039148 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -163.159 Base-Backbone interact. energy: 1.149 local terms energy: -157.700447 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.395031 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.182 local terms energy: -143.384580 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -499.898929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576118 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.740 local terms energy: -133.584741 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -535.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083381 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.059 local terms energy: -151.939414 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.764 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -467.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.753123 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -130.123 Base-Backbone interact. energy: -1.653 local terms energy: -127.800332 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -442.228659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.228659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.859800 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -122.371 Base-Backbone interact. energy: 1.984 local terms energy: -129.358644 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -448.988646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.988646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.106691 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.464 local terms energy: -113.536093 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -34.199 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -399.886851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.886851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.920979 (E_RNA) where: Base-Base interactions energy: -306.093 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.403 local terms energy: -106.425160 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -316.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.952203 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.067 local terms energy: -85.816535 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 16.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -563.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568280 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.300 local terms energy: -153.195282 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -555.319543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717049 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.010 local terms energy: -142.068110 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -531.137315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577518 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -150.415 Base-Backbone interact. energy: 0.700 local terms energy: -144.451549 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -535.971569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285893 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.060 local terms energy: -144.593031 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -44.810 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -505.698100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.698100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087908 (E_RNA) where: Base-Base interactions energy: -365.935 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.891 local terms energy: -140.262080 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -466.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.469308 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.744 local terms energy: -122.950144 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 7.014 (S_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: 27 Temperature: 1.200000 Total energy: -456.138229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.416261 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.265 local terms energy: -121.717406 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -474.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027335 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -131.654 Base-Backbone interact. energy: 1.112 local terms energy: -123.774593 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -390.921248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.082424 (E_RNA) where: Base-Base interactions energy: -292.785 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.411 local terms energy: -107.886229 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -347.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373633 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -93.540 Base-Backbone interact. energy: -1.074 local terms energy: -100.924439 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 13.625 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -557.791935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987405 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.007 local terms energy: -155.284093 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -558.736134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892614 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.114 local terms energy: -154.594723 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -39.594 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -530.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534303 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.089 local terms energy: -140.922915 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -545.631540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061789 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.301 local terms energy: -149.112823 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -501.090731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721082 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.793 local terms energy: -122.664515 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -451.033759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.033759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419370 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -133.042 Base-Backbone interact. energy: 0.745 local terms energy: -120.433547 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -485.080723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891385 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -132.772 Base-Backbone interact. energy: 2.509 local terms energy: -126.188322 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -34.414 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -447.002551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.002551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339543 (E_RNA) where: Base-Base interactions energy: -329.652 where: short stacking energy: -123.922 Base-Backbone interact. energy: -1.021 local terms energy: -121.667146 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -357.277293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.277293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.912064 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -90.291 Base-Backbone interact. energy: -1.346 local terms energy: -116.926713 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -336.111161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427983 (E_RNA) where: Base-Base interactions energy: -240.238 where: short stacking energy: -93.187 Base-Backbone interact. energy: -1.256 local terms energy: -109.934002 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 15.317 (S_DIST_RNA) chem. 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: -572.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657259 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.779391 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.223 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -554.286072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772237 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.077 local terms energy: -156.878418 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -43.415 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -533.456282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259504 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.426 local terms energy: -141.395039 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -533.517654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544115 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.011 local terms energy: -138.266645 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -490.969061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.036227 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.171 local terms energy: -135.621610 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -484.396956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886960 (E_RNA) where: Base-Base interactions energy: -357.296 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.039 local terms energy: -128.630257 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -441.672239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.672239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.461066 (E_RNA) where: Base-Base interactions energy: -329.315 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.428 local terms energy: -119.717738 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -449.043906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720464 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.587 local terms energy: -126.288330 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -374.733885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.733885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.465132 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -113.747 Base-Backbone interact. energy: -1.469 local terms energy: -104.721156 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 8.731 (S_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: -331.270198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.513190 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -85.439 Base-Backbone interact. energy: -1.495 local terms energy: -107.614718 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -560.009900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431150 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.260 local terms energy: -153.397459 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -45.386 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -565.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477206 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.153 local terms energy: -156.844024 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133966 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.057 local terms energy: -149.761303 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -520.843570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442193 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.167 local terms energy: -144.841891 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -478.502430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461998 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.147 local terms energy: -118.771341 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -487.633145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.843681 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -136.486 Base-Backbone interact. energy: 1.777 local terms energy: -129.757647 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -464.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608689 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.702 local terms energy: -130.928761 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.117850 (E_RNA) where: Base-Base interactions energy: -331.558 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.497 local terms energy: -130.063047 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -402.680611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.680611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.772422 (E_RNA) where: Base-Base interactions energy: -298.367 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.708 local terms energy: -108.698077 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 5.092 (S_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: -341.180459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.180459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.379484 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -89.444 Base-Backbone interact. energy: -1.547 local terms energy: -114.186873 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -565.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573423 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.231 local terms energy: -158.865908 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -554.709967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974425 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.310 local terms energy: -150.573930 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.909 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -560.252252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647356 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.069 local terms energy: -155.358724 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -528.181431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329260 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -148.373 Base-Backbone interact. energy: 1.210 local terms energy: -143.518284 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -481.853303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620085 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.037 local terms energy: -126.832508 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -501.154511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421648 (E_RNA) where: Base-Base interactions energy: -365.772 where: short stacking energy: -135.420 Base-Backbone interact. energy: 0.725 local terms energy: -136.374296 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.773 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -463.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.245602 (E_RNA) where: Base-Base interactions energy: -334.957 where: short stacking energy: -126.496 Base-Backbone interact. energy: 3.171 local terms energy: -136.459421 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -395.921296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.921296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.405848 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.328 local terms energy: -113.670595 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -435.771563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.388592 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -120.489 Base-Backbone interact. energy: 0.007 local terms energy: -111.523135 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 7.617 (S_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: -356.498301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.498301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169075 (E_RNA) where: Base-Base interactions energy: -267.601 where: short stacking energy: -98.597 Base-Backbone interact. energy: 2.867 local terms energy: -98.435841 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -557.736270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896598 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.117 local terms energy: -153.127041 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.985 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -555.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.425108 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.009 local terms energy: -158.282885 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.731711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274290 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.863 local terms energy: -166.087746 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.543 (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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -519.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284047 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.528 local terms energy: -137.234474 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.091 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -500.997973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.997973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296382 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -134.712 Base-Backbone interact. energy: 1.679 local terms energy: -135.425045 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -492.674509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989814 (E_RNA) where: Base-Base interactions energy: -353.564 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.503 local terms energy: -139.922636 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -452.293387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.788374 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -117.422 Base-Backbone interact. energy: 0.686 local terms energy: -124.223532 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -402.217772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.600970 (E_RNA) where: Base-Base interactions energy: -290.178 where: short stacking energy: -102.731 Base-Backbone interact. energy: 3.401 local terms energy: -120.974638 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -427.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.942237 (E_RNA) where: Base-Base interactions energy: -323.422 where: short stacking energy: -115.677 Base-Backbone interact. energy: 0.659 local terms energy: -112.180199 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 7.324 (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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -366.697310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.050422 (E_RNA) where: Base-Base interactions energy: -280.625 where: short stacking energy: -87.841 Base-Backbone interact. energy: -1.025 local terms energy: -91.400162 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.890811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038075 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.097 local terms energy: -153.954351 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -572.247293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590092 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.037 local terms energy: -165.607668 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -546.230471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671569 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.031 local terms energy: -157.236672 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -530.777691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.777691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.017331 (E_RNA) where: Base-Base interactions energy: -391.174 where: short stacking energy: -148.908 Base-Backbone interact. energy: -1.197 local terms energy: -138.646085 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.205 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: 33 Temperature: 1.100000 Total energy: -494.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183599 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -137.173 Base-Backbone interact. energy: 2.009 local terms energy: -139.502231 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.263 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -483.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526639 (E_RNA) where: Base-Base interactions energy: -357.536 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.185 local terms energy: -130.866661 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -480.145793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.145793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.550650 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -129.346 Base-Backbone interact. energy: 2.652 local terms energy: -122.950170 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -423.230020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.230020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.306637 (E_RNA) where: Base-Base interactions energy: -298.614 where: short stacking energy: -110.654 Base-Backbone interact. energy: 0.023 local terms energy: -135.715706 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -393.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.804093 (E_RNA) where: Base-Base interactions energy: -276.939 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.168 local terms energy: -121.696591 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -354.629886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.629886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545942 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.381 local terms energy: -101.047072 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.447143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715583 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.135 local terms energy: -158.752497 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -560.594937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797659 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.195 local terms energy: -155.719531 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.161 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -521.756694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493412 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.377 local terms energy: -134.164733 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -549.359398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556773 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.053 local terms energy: -149.019339 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -507.577525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298602 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.586 local terms energy: -134.001484 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -493.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418246 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -130.162 Base-Backbone interact. energy: 1.321 local terms energy: -138.905441 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -34.141 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -477.794113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050162 (E_RNA) where: Base-Base interactions energy: -343.347 where: short stacking energy: -127.055 Base-Backbone interact. energy: -1.496 local terms energy: -135.233032 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -435.457652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.376756 (E_RNA) where: Base-Base interactions energy: -317.025 where: short stacking energy: -129.958 Base-Backbone interact. energy: 3.417 local terms energy: -132.769180 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -408.936449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.936449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.373133 (E_RNA) where: Base-Base interactions energy: -292.300 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.484 local terms energy: -123.588853 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -383.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123161 (E_RNA) where: Base-Base interactions energy: -276.322 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.431 local terms energy: -113.369900 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -587.891487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089152 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.002 local terms energy: -172.763868 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -556.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.748244 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.016 local terms energy: -144.718912 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -42.540 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -524.625612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460458 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.163 local terms energy: -149.694919 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -39.906 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.519455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081476 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.312 local terms energy: -148.455881 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -484.982651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.391817 (E_RNA) where: Base-Base interactions energy: -347.922 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.683 local terms energy: -140.787122 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -472.077875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.380796 (E_RNA) where: Base-Base interactions energy: -348.339 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.594 local terms energy: -126.447038 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -462.402694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796088 (E_RNA) where: Base-Base interactions energy: -337.441 where: short stacking energy: -121.381 Base-Backbone interact. energy: 1.129 local terms energy: -130.484093 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -401.437404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.437404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.736635 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -117.794 Base-Backbone interact. energy: -1.099 local terms energy: -121.015079 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -431.255865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.255865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.938130 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.239 local terms energy: -125.669948 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -372.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562262 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.319 local terms energy: -90.655488 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -559.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471636 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.065 local terms energy: -153.002649 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -569.574296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674363 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.002 local terms energy: -159.489020 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -553.802512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049521 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.002 local terms energy: -157.672835 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -516.112673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375098 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.841 local terms energy: -131.438383 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -39.294 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: 36 Temperature: 1.100000 Total energy: -483.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.480610 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -131.269 Base-Backbone interact. energy: 2.522 local terms energy: -131.482315 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -494.838895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.075799 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -141.641 Base-Backbone interact. energy: -1.506 local terms energy: -127.622674 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 3.237 (S_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: 36 Temperature: 1.200000 Total energy: -480.719324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803436 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -134.918 Base-Backbone interact. energy: -2.285 local terms energy: -131.205825 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.176 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -408.319880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.319880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.234974 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.325 local terms energy: -106.685715 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -429.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193545 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -124.612 Base-Backbone interact. energy: 1.848 local terms energy: -131.049221 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -388.944405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.944405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676226 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.474 local terms energy: -111.376039 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 4.732 (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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -574.614721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924894 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.003 local terms energy: -165.969571 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.962236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297277 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.179 local terms energy: -143.396224 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -565.167032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519292 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.043 local terms energy: -151.058422 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.520 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -505.042718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.042718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.752192 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -131.986 Base-Backbone interact. energy: 2.285 local terms energy: -143.552682 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -34.838 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -503.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819548 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -138.148 Base-Backbone interact. energy: 0.287 local terms energy: -137.304085 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -487.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450542 (E_RNA) where: Base-Base interactions energy: -361.593 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.862 local terms energy: -130.719636 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.979499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630539 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.397 local terms energy: -135.392954 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -445.577866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.577866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245555 (E_RNA) where: Base-Base interactions energy: -317.007 where: short stacking energy: -128.158 Base-Backbone interact. energy: 0.190 local terms energy: -135.711706 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -437.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.678988 (E_RNA) where: Base-Base interactions energy: -325.254 where: short stacking energy: -116.247 Base-Backbone interact. energy: -0.330 local terms energy: -116.095478 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -384.289953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.299927 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -105.628 Base-Backbone interact. energy: -1.645 local terms energy: -97.835258 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -559.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382522 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.003 local terms energy: -149.532824 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.615 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.363507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659133 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.003 local terms energy: -156.715372 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -563.812199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998326 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.002 local terms energy: -155.657304 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -491.052919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.925932 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -136.276 Base-Backbone interact. energy: 1.275 local terms energy: -136.300735 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -485.176145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.176145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699795 (E_RNA) where: Base-Base interactions energy: -359.964 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.343 local terms energy: -125.392701 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984858 (E_RNA) where: Base-Base interactions energy: -375.280 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.144 local terms energy: -135.192657 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -455.092391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.092391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.581532 (E_RNA) where: Base-Base interactions energy: -328.108 where: short stacking energy: -124.835 Base-Backbone interact. energy: 5.518 local terms energy: -137.991420 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 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: -480.302312 (E_RNA) where: Base-Base interactions energy: -354.386 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.724 local terms energy: -125.192165 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -426.940397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.940397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.779813 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -121.909 Base-Backbone interact. energy: 1.628 local terms energy: -118.195430 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -391.579749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.579749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175622 (E_RNA) where: Base-Base interactions energy: -278.471 where: short stacking energy: -108.230 Base-Backbone interact. energy: -1.054 local terms energy: -120.650939 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. 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: -561.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401400 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.345 local terms energy: -153.208940 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -557.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110029 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.212 local terms energy: -154.022330 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -569.521788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758935 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.212 local terms energy: -169.722504 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -510.912480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425105 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -143.209 Base-Backbone interact. energy: 1.907 local terms energy: -137.297776 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -485.384422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786726 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -137.033 Base-Backbone interact. energy: 2.075 local terms energy: -130.090012 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -500.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490269 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.078 local terms energy: -128.926117 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -457.164588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.164588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.530012 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -129.486 Base-Backbone interact. energy: 0.657 local terms energy: -142.167150 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -453.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.354874 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.991 local terms energy: -114.026313 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -465.005269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.005269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.633786 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.056 local terms energy: -111.692209 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -360.359142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.359142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447932 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -95.358 Base-Backbone interact. energy: -2.101 local terms energy: -108.980761 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -555.451327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786090 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.872 local terms energy: -141.515727 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.022 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -562.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334739 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.013 local terms energy: -157.805655 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.015 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -566.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555546 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.079 local terms energy: -159.133639 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -515.386489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862347 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -137.916 Base-Backbone interact. energy: 0.158 local terms energy: -146.193943 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -511.219650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912667 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -148.917 Base-Backbone interact. energy: -1.063 local terms energy: -142.715923 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -459.050811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.050811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.656782 (E_RNA) where: Base-Base interactions energy: -333.338 where: short stacking energy: -116.195 Base-Backbone interact. energy: 2.635 local terms energy: -129.954372 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -460.201053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.201053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.055236 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -133.136 Base-Backbone interact. energy: 6.307 local terms energy: -129.326151 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -474.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687417 (E_RNA) where: Base-Base interactions energy: -342.791 where: short stacking energy: -129.354 Base-Backbone interact. energy: -1.079 local terms energy: -136.817307 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.125 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -457.332374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.320829 (E_RNA) where: Base-Base interactions energy: -333.918 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.957 local terms energy: -126.315416 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -355.259317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494350 (E_RNA) where: Base-Base interactions energy: -254.619 where: short stacking energy: -90.841 Base-Backbone interact. energy: 1.711 local terms energy: -111.586926 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -564.299586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500407 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.804651 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -46.465 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: 41 Temperature: 0.950000 Total energy: -566.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956858 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.004 local terms energy: -153.395482 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -566.305044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409471 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.115 local terms energy: -157.409303 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.974 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -521.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.409032 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.894 local terms energy: -142.535223 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -511.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357177 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.527 local terms energy: -144.125332 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -462.162599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.162599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.730567 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -133.856 Base-Backbone interact. energy: 0.442 local terms energy: -133.596425 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 8.568 (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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -443.692439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.692439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.304076 (E_RNA) where: Base-Base interactions energy: -322.256 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.450 local terms energy: -123.597575 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 2.612 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -450.359179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.359179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.004063 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -124.983 Base-Backbone interact. energy: 4.621 local terms energy: -137.336724 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -453.899542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975072 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.220 local terms energy: -119.092784 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -340.506358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.506358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039722 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -94.694 Base-Backbone interact. energy: 1.100 local terms energy: -104.789564 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -569.507589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840115 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.003 local terms energy: -157.631523 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -561.088761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332536 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.088 local terms energy: -157.277835 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -547.686050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691861 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -152.930 Base-Backbone interact. energy: 0.227 local terms energy: -151.872161 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -556.348636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562874 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.001 local terms energy: -149.707160 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.653 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: 42 Temperature: 1.100000 Total energy: -473.745295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673384 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -136.347 Base-Backbone interact. energy: 0.899 local terms energy: -134.795468 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -482.721729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.721729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.166025 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.288 local terms energy: -131.183816 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -451.643339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.643339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.637409 (E_RNA) where: Base-Base interactions energy: -339.297 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.309 local terms energy: -120.030960 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -478.964811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316836 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.807 local terms energy: -123.525081 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -462.509309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675360 (E_RNA) where: Base-Base interactions energy: -344.249 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.629 local terms energy: -125.303387 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -340.636709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.636709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664993 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -98.168 Base-Backbone interact. energy: 0.794 local terms energy: -86.400131 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 11.028 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -565.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650410 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.082 local terms energy: -146.857950 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -558.058278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376113 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.044 local terms energy: -163.317170 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -44.586 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -529.439018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721715 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.833 local terms energy: -133.170005 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.103 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -553.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.789536 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.059 local terms energy: -158.412513 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -477.702743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.088585 (E_RNA) where: Base-Base interactions energy: -335.800 where: short stacking energy: -133.683 Base-Backbone interact. energy: -1.633 local terms energy: -143.655557 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -487.513205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560040 (E_RNA) where: Base-Base interactions energy: -361.817 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.670 local terms energy: -126.072949 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -463.292223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.292223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.392017 (E_RNA) where: Base-Base interactions energy: -344.540 where: short stacking energy: -129.477 Base-Backbone interact. energy: -0.291 local terms energy: -123.561176 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -481.539350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406999 (E_RNA) where: Base-Base interactions energy: -346.074 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.471 local terms energy: -135.861942 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -450.924565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.518397 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.264 local terms energy: -124.600235 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -26.199 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -358.386704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.386704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482254 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -98.968 Base-Backbone interact. energy: 3.920 local terms energy: -104.512970 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -566.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377224 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.589 local terms energy: -157.854395 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -558.636864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156940 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.165 local terms energy: -161.434305 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -561.415572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623339 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.045 local terms energy: -154.379947 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -525.113324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.447927 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -145.742 Base-Backbone interact. energy: 2.112 local terms energy: -151.229649 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -467.568095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.090455 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -120.209 Base-Backbone interact. energy: 1.152 local terms energy: -131.010591 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -486.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.353278 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -131.246 Base-Backbone interact. energy: 0.504 local terms energy: -121.966331 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -38.581 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.186106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.186106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414873 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.547 local terms energy: -135.239090 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -442.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.968497 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.106 local terms energy: -121.678417 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -454.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.916435 (E_RNA) where: Base-Base interactions energy: -332.420 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.246 local terms energy: -123.250287 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -365.874584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.874584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880380 (E_RNA) where: Base-Base interactions energy: -269.618 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.192 local terms energy: -107.070932 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -571.479559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231899 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.002 local terms energy: -162.310337 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.281 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -562.533570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939488 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.195 local terms energy: -158.531803 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.435 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -563.274335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464031 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.006 local terms energy: -164.901270 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -528.331925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690651 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.610 local terms energy: -145.389778 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -451.886944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.886944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190087 (E_RNA) where: Base-Base interactions energy: -344.331 where: short stacking energy: -130.385 Base-Backbone interact. energy: 0.207 local terms energy: -110.139623 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 2.303 (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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -512.863695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.863695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214102 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -145.107 Base-Backbone interact. energy: 1.728 local terms energy: -134.006001 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.448 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -464.774692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557635 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.315 local terms energy: -126.268593 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -456.777730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034256 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.718 local terms energy: -122.353812 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -444.669314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.492303 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -127.866 Base-Backbone interact. energy: 0.957 local terms energy: -118.223008 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -358.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.219063 (E_RNA) where: Base-Base interactions energy: -266.465 where: short stacking energy: -102.172 Base-Backbone interact. energy: 2.404 local terms energy: -107.157832 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -564.931180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052921 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.076 local terms energy: -153.722588 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -570.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.951953 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.165 local terms energy: -158.130388 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -522.217549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577978 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.737 local terms energy: -141.046688 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -561.518399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906988 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.521101 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -532.854864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.854864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474441 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.236 local terms energy: -141.995042 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -450.199375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.404465 (E_RNA) where: Base-Base interactions energy: -344.616 where: short stacking energy: -128.502 Base-Backbone interact. energy: 0.727 local terms energy: -112.515046 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -478.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685537 (E_RNA) where: Base-Base interactions energy: -358.323 where: short stacking energy: -131.803 Base-Backbone interact. energy: -1.239 local terms energy: -120.260627 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -454.781036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.781036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826617 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -118.519 Base-Backbone interact. energy: 1.073 local terms energy: -115.999607 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -29.355 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -433.963559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.963559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.621733 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.077 local terms energy: -117.329781 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -358.139481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.327667 (E_RNA) where: Base-Base interactions energy: -267.963 where: short stacking energy: -94.176 Base-Backbone interact. energy: 0.575 local terms energy: -100.939200 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.700 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) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -564.623800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832387 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.398243 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -561.825528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507697 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.602 local terms energy: -159.047501 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -517.322270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977508 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -137.984 Base-Backbone interact. energy: -1.027 local terms energy: -136.516009 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.364215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029058 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.201 local terms energy: -156.762999 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -529.950046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325018 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.948 local terms energy: -145.998797 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -499.753672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.704116 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.639 local terms energy: -133.439964 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.968 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -454.498412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.498412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019270 (E_RNA) where: Base-Base interactions energy: -327.150 where: short stacking energy: -132.209 Base-Backbone interact. energy: 3.032 local terms energy: -133.901137 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 3.521 (S_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: 47 Temperature: 1.250000 Total energy: -464.059905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.588005 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -125.413 Base-Backbone interact. energy: 2.357 local terms energy: -125.181169 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -447.300948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.300948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.263872 (E_RNA) where: Base-Base interactions energy: -323.937 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.080 local terms energy: -128.995433 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -363.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.038311 (E_RNA) where: Base-Base interactions energy: -263.840 where: short stacking energy: -103.488 Base-Backbone interact. energy: 0.056 local terms energy: -107.254326 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -8.810 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 7.379 (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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -560.696995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892095 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.450 local terms energy: -152.737637 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -566.899016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007886 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.116 local terms energy: -161.301093 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -549.964943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054441 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.114 local terms energy: -143.939742 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -514.468241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.468241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795615 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.546 local terms energy: -140.806176 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -525.776182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107671 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.377 local terms energy: -143.793068 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -493.659446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257367 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.779 local terms energy: -133.081216 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -481.579206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360160 (E_RNA) where: Base-Base interactions energy: -346.325 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.566 local terms energy: -136.469328 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -442.662314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.662314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.262464 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.551 local terms energy: -128.263396 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -440.430639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.430639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.545092 (E_RNA) where: Base-Base interactions energy: -326.060 where: short stacking energy: -118.094 Base-Backbone interact. energy: 1.210 local terms energy: -118.694316 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -32.851 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -363.666347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.458676 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.087 local terms energy: -96.482495 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 6.792 (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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -561.240727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544556 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.034 local terms energy: -157.549055 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -561.222238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260581 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.172 local terms energy: -159.930533 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -566.354008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627434 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.787 local terms energy: -156.494379 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -535.108932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.108932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500150 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.269 local terms energy: -152.152934 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -518.954807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.954807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191778 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -144.249 Base-Backbone interact. energy: -1.940 local terms energy: -138.751719 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -485.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.892016 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -136.209 Base-Backbone interact. energy: 2.706 local terms energy: -125.661548 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -474.022518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.022518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969168 (E_RNA) where: Base-Base interactions energy: -348.555 where: short stacking energy: -132.525 Base-Backbone interact. energy: -1.734 local terms energy: -126.722170 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -454.906078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.906078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.487038 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -128.557 Base-Backbone interact. energy: -0.679 local terms energy: -103.210889 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -435.191149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.191149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.796884 (E_RNA) where: Base-Base interactions energy: -312.312 where: short stacking energy: -110.054 Base-Backbone interact. energy: 2.832 local terms energy: -130.316932 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -332.700553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.700553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.314925 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -92.986 Base-Backbone interact. energy: -1.666 local terms energy: -101.602634 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 14.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -568.176278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436156 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.946 local terms energy: -162.519414 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -45.717 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -553.811217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873793 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -157.738 Base-Backbone interact. energy: 1.074 local terms energy: -146.957701 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -568.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954974 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.015 local terms energy: -162.352972 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -539.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116804 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -147.360 Base-Backbone interact. energy: -1.138 local terms energy: -148.178334 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -503.953481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.692306 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -141.824 Base-Backbone interact. energy: -1.479 local terms energy: -120.085248 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -489.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896175 (E_RNA) where: Base-Base interactions energy: -357.103 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.396 local terms energy: -132.397610 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -493.871116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.871116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541032 (E_RNA) where: Base-Base interactions energy: -372.469 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.807 local terms energy: -122.265599 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -447.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831703 (E_RNA) where: Base-Base interactions energy: -326.343 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.121 local terms energy: -127.367056 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -438.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.461787 (E_RNA) where: Base-Base interactions energy: -323.691 where: short stacking energy: -117.629 Base-Backbone interact. energy: -1.510 local terms energy: -117.260953 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -342.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.216428 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.167 local terms energy: -101.558271 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 15.052 (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: 51 Temperature: 0.900000 Total energy: -577.806530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862479 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -166.385474 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -573.580927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909471 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.591 local terms energy: -156.630785 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -553.362620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510580 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.005 local terms energy: -152.455546 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -540.798934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.798934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966966 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -155.340 Base-Backbone interact. energy: -1.065 local terms energy: -150.237477 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.618 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -525.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850355 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -146.573 Base-Backbone interact. energy: 0.787 local terms energy: -144.389963 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.874 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -494.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123714 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -139.617 Base-Backbone interact. energy: 4.555 local terms energy: -140.715959 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -479.471961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.723324 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.430 local terms energy: -132.448160 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.965 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -443.025871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.008338 (E_RNA) where: Base-Base interactions energy: -331.186 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.007 local terms energy: -114.939696 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -431.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.942476 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -118.342 Base-Backbone interact. energy: 2.807 local terms energy: -109.391395 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -326.031253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.031253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.830811 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.649 local terms energy: -99.655091 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -580.279900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613507 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.047 local terms energy: -163.080166 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.504 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -567.313962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437126 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.044 local terms energy: -155.474533 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.424 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: 52 Temperature: 1.000000 Total energy: -541.487701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015809 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.438 local terms energy: -148.817848 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.870949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136482 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.213 local terms energy: -156.996718 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -513.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.967640 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.038 local terms energy: -132.344075 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -34.082 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -500.810458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970202 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.492 local terms energy: -136.188037 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -498.086777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.139305 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.877 local terms energy: -129.818956 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -454.928993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.928993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495811 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -132.210 Base-Backbone interact. energy: 2.160 local terms energy: -132.177076 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -453.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.411613 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.433 local terms energy: -121.987909 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -32.243 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -350.215761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.215761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.935739 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -98.332 Base-Backbone interact. energy: -1.346 local terms energy: -102.469008 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -577.516586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806279 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.016 local terms energy: -164.583158 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -560.454562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706015 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.133 local terms energy: -157.940796 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -548.489685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277164 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.151 local terms energy: -149.894046 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -527.491604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.491604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806683 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.138 local terms energy: -141.545782 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.315 (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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -516.819074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.819074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.570888 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -142.526 Base-Backbone interact. energy: 0.392 local terms energy: -138.347315 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.848 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -494.883619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.883619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192108 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -132.951 Base-Backbone interact. energy: -1.714 local terms energy: -133.174315 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -481.436464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.896986 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.781 local terms energy: -126.537769 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -37.145 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -454.316172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.707741 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -120.328 Base-Backbone interact. energy: 0.572 local terms energy: -123.210094 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -445.784438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071957 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.013 local terms energy: -109.057673 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -344.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537444 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -91.133 Base-Backbone interact. energy: -1.249 local terms energy: -113.789209 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.287 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: 54 Temperature: 0.900000 Total energy: -568.876375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205518 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.079 local terms energy: -159.966844 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -568.888459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.888459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.418922 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.003 local terms energy: -157.446111 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -540.093358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348212 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.005 local terms energy: -152.336514 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -545.433359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564386 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.722 local terms energy: -150.658247 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -510.482446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849038 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -140.018 Base-Backbone interact. energy: 1.010 local terms energy: -133.430611 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -503.466307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033127 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -141.747 Base-Backbone interact. energy: 2.003 local terms energy: -135.285929 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -468.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840636 (E_RNA) where: Base-Base interactions energy: -330.949 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.350 local terms energy: -138.542181 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 1.707 (S_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: 54 Temperature: 1.250000 Total energy: -482.894527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.601115 (E_RNA) where: Base-Base interactions energy: -347.883 where: short stacking energy: -127.676 Base-Backbone interact. energy: 1.085 local terms energy: -137.802778 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -445.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.132722 (E_RNA) where: Base-Base interactions energy: -328.633 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.112 local terms energy: -120.387602 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -325.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044764 (E_RNA) where: Base-Base interactions energy: -229.443 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.597 local terms energy: -110.004885 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -576.102523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369189 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.283 local terms energy: -160.045748 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -549.139652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396581 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.693298 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.036 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.674322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224497 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -168.300988 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -51.021 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -540.940344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120234 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.920 local terms energy: -148.409368 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.378 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -490.661443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.661443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563853 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.843 local terms energy: -145.205631 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -499.274274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999812 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.251 local terms energy: -138.770528 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -462.169738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.169738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.158878 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.868 local terms energy: -117.742987 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -499.839425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939628 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -139.300 Base-Backbone interact. energy: 2.352 local terms energy: -136.561147 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -431.475307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.475307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.823056 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.241 local terms energy: -121.106954 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -322.518792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.518792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.189586 (E_RNA) where: Base-Base interactions energy: -242.335 where: short stacking energy: -98.500 Base-Backbone interact. energy: 3.541 local terms energy: -95.396211 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -581.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735584 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.000 local terms energy: -166.056762 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.233 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -564.351642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638096 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.169 local terms energy: -154.554246 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -573.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982556 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.004 local terms energy: -161.754684 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -545.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477814 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.274 local terms energy: -157.797119 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -517.242397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807016 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -142.990 Base-Backbone interact. energy: -2.068 local terms energy: -136.963968 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -504.106437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.249293 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.628 local terms energy: -149.950547 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 3.143 (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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -492.345042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641714 (E_RNA) where: Base-Base interactions energy: -368.389 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.360 local terms energy: -124.893138 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -38.000 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -468.518353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078570 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.502 local terms energy: -125.437603 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -438.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.540836 (E_RNA) where: Base-Base interactions energy: -326.653 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.520 local terms energy: -115.367630 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -32.746 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -337.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408021 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.621 local terms energy: -115.640827 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -573.685991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809051 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.003 local terms energy: -157.090614 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -581.787274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372208 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.162 local terms energy: -170.406541 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -46.946 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -568.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689794 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.005 local terms energy: -164.705292 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -554.157703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795352 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.347 local terms energy: -159.876525 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -505.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178969 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.484 local terms energy: -139.754590 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -501.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.101747 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -133.576 Base-Backbone interact. energy: -2.033 local terms energy: -141.645555 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.638673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.676655 (E_RNA) where: Base-Base interactions energy: -361.894 where: short stacking energy: -139.145 Base-Backbone interact. energy: 0.310 local terms energy: -134.093091 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.334 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -463.955457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847405 (E_RNA) where: Base-Base interactions energy: -341.358 where: short stacking energy: -120.493 Base-Backbone interact. energy: 0.966 local terms energy: -124.454694 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -445.150744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.150744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000352 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -110.926 Base-Backbone interact. energy: -1.328 local terms energy: -131.479500 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -323.164753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.130829 (E_RNA) where: Base-Base interactions energy: -226.535 where: short stacking energy: -93.652 Base-Backbone interact. energy: 1.931 local terms energy: -119.526822 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 20.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -577.995027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196480 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.772 local terms energy: -164.984347 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.934 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: 58 Temperature: 0.950000 Total energy: -571.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722870 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.126 local terms energy: -156.814698 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -564.783938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177793 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.010 local terms energy: -151.678398 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.724 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -539.339781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469348 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.292 local terms energy: -145.505000 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.695 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -511.892952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.505892 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -138.242 Base-Backbone interact. energy: 4.927 local terms energy: -142.465718 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -509.622823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.622823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264121 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -138.353 Base-Backbone interact. energy: -1.208 local terms energy: -138.711357 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -494.504908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.504908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.245915 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -136.422 Base-Backbone interact. energy: 1.999 local terms energy: -134.485969 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -469.222001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.222001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.779827 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -131.008 Base-Backbone interact. energy: -1.635 local terms energy: -120.484608 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -449.625257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.625257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.281738 (E_RNA) where: Base-Base interactions energy: -339.645 where: short stacking energy: -114.392 Base-Backbone interact. energy: 1.850 local terms energy: -112.486512 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -308.560881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.560881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853665 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -73.360 Base-Backbone interact. energy: -1.626 local terms energy: -103.623199 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 18.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -563.476907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.476907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959365 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.192 local terms energy: -154.099021 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.540 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -581.562448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685970 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.042 local terms energy: -167.236121 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -559.520946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848557 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.290 local terms energy: -150.206697 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -509.777084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357000 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -146.174 Base-Backbone interact. energy: -1.662 local terms energy: -138.230866 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 3.580 (S_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: 59 Temperature: 1.100000 Total energy: -533.194744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.632900 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.298 local terms energy: -146.227917 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.438 (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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -476.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868743 (E_RNA) where: Base-Base interactions energy: -357.213 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.818 local terms energy: -125.838588 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -30.933 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -484.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.546510 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.871 local terms energy: -121.581758 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -35.558 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -450.330816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.330816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.634975 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -122.882 Base-Backbone interact. energy: 1.359 local terms energy: -124.651287 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -485.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367794 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.205 local terms energy: -146.159918 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -34.942 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -319.040557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.040557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.679973 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -88.248 Base-Backbone interact. energy: -1.490 local terms energy: -97.610654 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -566.035938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322877 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.005 local terms energy: -166.494542 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -569.401405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198243 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.009 local terms energy: -169.434610 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.538 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -504.522552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302255 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -145.490 Base-Backbone interact. energy: 1.616 local terms energy: -145.187124 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 3.780 (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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -552.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322598 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.285 local terms energy: -162.362999 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -45.570 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -530.036597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409709 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.349 local terms energy: -141.483157 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -483.371584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274401 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -131.131 Base-Backbone interact. energy: 0.233 local terms energy: -123.937800 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -474.950400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.296430 (E_RNA) where: Base-Base interactions energy: -344.260 where: short stacking energy: -124.880 Base-Backbone interact. energy: 2.079 local terms energy: -134.116101 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -473.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896387 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -138.015 Base-Backbone interact. energy: 1.838 local terms energy: -122.806736 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -446.630857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.630857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.597686 (E_RNA) where: Base-Base interactions energy: -339.035 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.051 local terms energy: -115.511027 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -334.899271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.143928 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -86.895 Base-Backbone interact. energy: 1.097 local terms energy: -91.794713 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -572.107417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537598 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.160 local terms energy: -163.456248 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -571.993715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554604 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.020 local terms energy: -164.450850 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -50.155 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -506.046382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726227 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -134.963 Base-Backbone interact. energy: 0.312 local terms energy: -142.083737 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -542.600554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683746 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.274 local terms energy: -150.884326 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -542.998820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506319 (E_RNA) where: Base-Base interactions energy: -393.540 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.122 local terms energy: -149.844611 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.175 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -493.348499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.348499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106563 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.181 local terms energy: -133.662259 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -33.334 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -477.091929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.018127 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -137.322 Base-Backbone interact. energy: -1.375 local terms energy: -132.751615 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -479.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798064 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.182 local terms energy: -142.307697 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -454.615462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.615462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309220 (E_RNA) where: Base-Base interactions energy: -328.224 where: short stacking energy: -123.623 Base-Backbone interact. energy: 3.046 local terms energy: -135.130964 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -410.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.018563 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -106.518 Base-Backbone interact. energy: 1.033 local terms energy: -112.425230 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -570.853161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171214 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -157.009 Base-Backbone interact. energy: 1.430 local terms energy: -165.520188 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -559.261530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.261530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608164 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.138 local terms energy: -154.597517 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.386 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -556.078742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.078742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561693 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.042 local terms energy: -166.309467 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -487.498601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.498601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.217851 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -138.007 Base-Backbone interact. energy: -1.708 local terms energy: -136.356991 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 4.719 (S_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: 62 Temperature: 1.100000 Total energy: -545.097760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541473 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.000 local terms energy: -154.206204 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -497.994718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556928 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -142.708 Base-Backbone interact. energy: -1.294 local terms energy: -135.257999 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -488.799858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.308890 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -133.223 Base-Backbone interact. energy: 0.866 local terms energy: -131.333423 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -453.329232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.329232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376315 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -127.278 Base-Backbone interact. energy: -1.025 local terms energy: -125.768300 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -433.962431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941509 (E_RNA) where: Base-Base interactions energy: -319.827 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.470 local terms energy: -116.644266 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 2.979 (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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -402.695732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408686 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -112.841 Base-Backbone interact. energy: -1.035 local terms energy: -122.034122 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -578.927371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124669 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.002 local terms energy: -161.562639 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -559.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244292 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.056 local terms energy: -155.918041 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -563.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790160 (E_RNA) where: Base-Base interactions energy: -403.226 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.178 local terms energy: -160.385757 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -548.298742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494036 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -154.563 Base-Backbone interact. energy: 1.068 local terms energy: -153.143744 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.442 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -491.190912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.361412 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.078 local terms energy: -134.106280 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -479.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.829966 (E_RNA) where: Base-Base interactions energy: -358.047 where: short stacking energy: -128.799 Base-Backbone interact. energy: -1.067 local terms energy: -121.715944 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -487.423546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.390071 (E_RNA) where: Base-Base interactions energy: -344.620 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.057 local terms energy: -147.712793 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -460.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.526685 (E_RNA) where: Base-Base interactions energy: -334.466 where: short stacking energy: -131.648 Base-Backbone interact. energy: 0.396 local terms energy: -129.457268 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -34.420 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -463.550007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.550007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652772 (E_RNA) where: Base-Base interactions energy: -341.848 where: short stacking energy: -118.889 Base-Backbone interact. energy: 1.026 local terms energy: -124.830641 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -33.382 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -437.752766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.752766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.305120 (E_RNA) where: Base-Base interactions energy: -327.683 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.487 local terms energy: -111.135008 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -574.954987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249196 (E_RNA) where: Base-Base interactions energy: -403.480 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.041 local terms energy: -171.727640 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -559.304421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801689 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.059 local terms energy: -154.108883 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.162850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655380 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.014 local terms energy: -160.888809 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.982392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207101 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.009 local terms energy: -154.054324 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -497.691107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.123726 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -137.580 Base-Backbone interact. energy: 0.469 local terms energy: -136.063684 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 3.433 (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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -494.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.334594 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -129.757 Base-Backbone interact. energy: 0.542 local terms energy: -134.253299 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -35.871 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -473.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.804660 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -131.792 Base-Backbone interact. energy: 0.589 local terms energy: -120.067868 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -476.054332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615728 (E_RNA) where: Base-Base interactions energy: -340.818 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.029 local terms energy: -143.480244 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -416.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.787818 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -111.399 Base-Backbone interact. energy: 0.582 local terms energy: -111.197486 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -442.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.216963 (E_RNA) where: Base-Base interactions energy: -334.073 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.084 local terms energy: -111.060520 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -579.278262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390767 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -164.616721 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -570.435818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713398 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.012 local terms energy: -159.926653 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -549.913473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117584 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.387 local terms energy: -154.738779 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -539.242985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400632 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.058 local terms energy: -152.615606 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -501.560990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720181 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -140.069 Base-Backbone interact. energy: 2.977 local terms energy: -147.428552 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -469.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087914 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.093 local terms energy: -134.295058 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -477.702859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.533443 (E_RNA) where: Base-Base interactions energy: -350.069 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.042 local terms energy: -129.422483 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -480.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336992 (E_RNA) where: Base-Base interactions energy: -353.695 where: short stacking energy: -130.683 Base-Backbone interact. energy: 0.107 local terms energy: -128.628456 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -417.085153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.085153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.584406 (E_RNA) where: Base-Base interactions energy: -321.446 where: short stacking energy: -122.799 Base-Backbone interact. energy: 5.902 local terms energy: -104.040295 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -441.207767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.207767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.877205 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.513 local terms energy: -126.266881 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.611 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -578.527969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665851 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.160 local terms energy: -171.238751 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.760 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: 66 Temperature: 0.950000 Total energy: -565.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340964 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.052 local terms energy: -155.680238 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.840489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940600 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.145 local terms energy: -154.537633 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.510 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: 66 Temperature: 1.050000 Total energy: -548.048328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425588 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.035 local terms energy: -155.521330 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -490.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.094917 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -129.793 Base-Backbone interact. energy: 0.284 local terms energy: -133.498689 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -501.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169181 (E_RNA) where: Base-Base interactions energy: -369.638 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.771 local terms energy: -133.872452 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -482.720386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.720386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195866 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.109 local terms energy: -128.389134 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -459.090368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.539010 (E_RNA) where: Base-Base interactions energy: -342.604 where: short stacking energy: -125.754 Base-Backbone interact. energy: 1.577 local terms energy: -124.511632 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -454.446980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.446980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040748 (E_RNA) where: Base-Base interactions energy: -339.398 where: short stacking energy: -127.485 Base-Backbone interact. energy: -0.145 local terms energy: -120.602846 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -427.685521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.685521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.164265 (E_RNA) where: Base-Base interactions energy: -310.809 where: short stacking energy: -111.589 Base-Backbone interact. energy: 0.221 local terms energy: -119.575987 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -574.521751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920055 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.043 local terms energy: -162.230846 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -47.599 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -565.073691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285392 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.011 local terms energy: -158.624463 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.809446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998693 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.395 local terms energy: -152.706185 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -46.219 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -542.278240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323444 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.014 local terms energy: -148.261745 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -495.710759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.710759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647470 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -138.411 Base-Backbone interact. energy: 0.043 local terms energy: -142.373911 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -497.608203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430267 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.816 local terms energy: -130.477930 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -479.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007584 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -133.804 Base-Backbone interact. energy: 1.281 local terms energy: -127.481561 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -443.214575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.214575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.035804 (E_RNA) where: Base-Base interactions energy: -318.241 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.344 local terms energy: -128.450739 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -466.207367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.233316 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -125.601 Base-Backbone interact. energy: -1.100 local terms energy: -114.964593 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -37.335 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: 67 Temperature: 1.350000 Total energy: -440.578412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.578412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.475518 (E_RNA) where: Base-Base interactions energy: -326.097 where: short stacking energy: -114.713 Base-Backbone interact. energy: -1.994 local terms energy: -115.383908 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.530727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963791 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.004 local terms energy: -164.925964 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -582.575367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769618 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.486495 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -552.333883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918252 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.012 local terms energy: -150.052404 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -546.995559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067391 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.000 local terms energy: -147.370982 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.801 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -503.543902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.543902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.824489 (E_RNA) where: Base-Base interactions energy: -356.602 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.847 local terms energy: -148.068917 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -37.786 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -487.296764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.862682 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.145 local terms energy: -131.634646 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -508.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.990593 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.166 local terms energy: -128.336235 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -34.027 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -461.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541917 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.086 local terms energy: -126.563329 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -30.611 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -434.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.818788 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.812 local terms energy: -114.159682 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -452.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.440122 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -126.461 Base-Backbone interact. energy: 0.801 local terms energy: -122.336476 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -574.796408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041307 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.002 local terms energy: -154.523178 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.542 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -558.767888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030276 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.168 local terms energy: -153.114106 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -564.499286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824240 (E_RNA) where: Base-Base interactions energy: -407.678 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.280 local terms energy: -158.298797 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -550.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886946 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.029 local terms energy: -150.970946 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -44.826 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -490.392627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.392627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059620 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.554 local terms energy: -137.467340 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -506.284247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044065 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.402 local terms energy: -142.588172 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -39.033 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -468.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.919337 (E_RNA) where: Base-Base interactions energy: -342.147 where: short stacking energy: -128.558 Base-Backbone interact. energy: 0.076 local terms energy: -128.848384 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -470.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737908 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.118 local terms energy: -130.321455 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -455.032509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.032509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.186871 (E_RNA) where: Base-Base interactions energy: -333.246 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.198 local terms energy: -123.742333 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -29.937 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -431.861265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.861265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.811481 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.231 local terms energy: -127.092221 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -559.026483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.026483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513022 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.193 local terms energy: -153.832253 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -573.024416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191056 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.883848 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -563.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531928 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.165 local terms energy: -155.676221 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -541.533014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.874717 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.004 local terms energy: -148.783298 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.038 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -495.028910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295952 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -138.764 Base-Backbone interact. energy: -1.468 local terms energy: -133.716136 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.495 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -488.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.211853 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -127.766 Base-Backbone interact. energy: 3.230 local terms energy: -134.411089 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -36.195 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -473.669042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076178 (E_RNA) where: Base-Base interactions energy: -348.755 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.982 local terms energy: -124.338754 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.256 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -481.469341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664888 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -129.222 Base-Backbone interact. energy: 1.339 local terms energy: -132.835377 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -451.820310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.820310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.522478 (E_RNA) where: Base-Base interactions energy: -326.637 where: short stacking energy: -123.560 Base-Backbone interact. energy: 2.093 local terms energy: -131.978025 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -447.127214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.127214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.003907 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.131 local terms energy: -99.242802 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -556.886617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011688 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.004 local terms energy: -143.174885 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -45.296 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -562.284599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.929198 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.917052 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.884 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -562.465682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965793 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.214 local terms energy: -152.809932 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -513.173994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706882 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -139.974 Base-Backbone interact. energy: 1.143 local terms energy: -143.628073 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.916271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193818 (E_RNA) where: Base-Base interactions energy: -378.937 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.002 local terms energy: -153.255293 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -489.546868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.546868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415220 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.508 local terms energy: -132.165583 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -479.201391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.982213 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.017 local terms energy: -144.795537 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -469.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250217 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.185 local terms energy: -125.643853 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -33.370 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -477.120715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159760 (E_RNA) where: Base-Base interactions energy: -348.087 where: short stacking energy: -135.387 Base-Backbone interact. energy: 3.887 local terms energy: -133.959542 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -35.209 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -424.583512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.583512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457528 (E_RNA) where: Base-Base interactions energy: -316.525 where: short stacking energy: -114.748 Base-Backbone interact. energy: 0.960 local terms energy: -113.892661 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 4.874 (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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -571.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951608 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.136 local terms energy: -159.032055 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -560.888873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952535 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.125 local terms energy: -157.204084 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -46.951 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: 72 Temperature: 1.000000 Total energy: -563.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177241 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.243 local terms energy: -159.719496 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -512.334862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.227876 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.033 local terms energy: -141.520735 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -549.105023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379311 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -148.415951 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -502.186721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.186721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798157 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -142.967 Base-Backbone interact. energy: 0.474 local terms energy: -134.981829 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -478.502805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114047 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.095 local terms energy: -127.623562 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -467.623559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894346 (E_RNA) where: Base-Base interactions energy: -343.701 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.271 local terms energy: -126.922914 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -32.092 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -458.234353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.234353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.378754 (E_RNA) where: Base-Base interactions energy: -336.781 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.693 local terms energy: -125.290392 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -430.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.086907 (E_RNA) where: Base-Base interactions energy: -314.093 where: short stacking energy: -105.399 Base-Backbone interact. energy: 0.536 local terms energy: -123.529001 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -580.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061637 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.020 local terms energy: -163.636476 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -565.439427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693949 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.002 local terms energy: -156.431492 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -557.038715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216052 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.124 local terms energy: -153.828149 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -541.811757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024544 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.015 local terms energy: -141.880422 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -512.874030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706403 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -139.824 Base-Backbone interact. energy: 0.818 local terms energy: -142.052241 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -484.157999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.157999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821955 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -127.201 Base-Backbone interact. energy: 0.382 local terms energy: -133.459083 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -490.400679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130259 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -143.094 Base-Backbone interact. energy: 0.098 local terms energy: -121.735122 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -461.873994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014477 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.511 local terms energy: -111.978417 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -464.143284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.143284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788869 (E_RNA) where: Base-Base interactions energy: -347.766 where: short stacking energy: -126.492 Base-Backbone interact. energy: 6.489 local terms energy: -123.511217 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -421.656443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.656443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.540782 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -118.412 Base-Backbone interact. energy: 0.057 local terms energy: -120.236619 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -581.960757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437634 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.012 local terms energy: -169.180593 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -570.620069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957760 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.001 local terms energy: -161.345201 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -555.535635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824479 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.035 local terms energy: -160.673701 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.674 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -548.977442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076639 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.676 local terms energy: -149.338912 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -488.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043354 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.264 local terms energy: -136.483693 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -498.984005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.984005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.317595 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.068 local terms energy: -134.629431 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -485.921874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.921874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.636347 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -139.045 Base-Backbone interact. energy: -2.977 local terms energy: -125.522152 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -468.849015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.849015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.342128 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -124.354 Base-Backbone interact. energy: 5.022 local terms energy: -144.405400 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -35.802 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -454.635597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.635597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.170443 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.035 local terms energy: -118.571543 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -405.161675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.161675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.166709 (E_RNA) where: Base-Base interactions energy: -290.051 where: short stacking energy: -103.529 Base-Backbone interact. energy: 1.635 local terms energy: -122.750660 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -581.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593906 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.361784 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -564.791770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.791770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913600 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.002 local terms energy: -149.852724 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -563.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917684 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.094 local terms energy: -154.276534 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -545.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804653 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.124 local terms energy: -146.592767 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -484.469749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.469749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116181 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.715 local terms energy: -134.246805 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -490.107375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.507988 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -137.487 Base-Backbone interact. energy: 0.739 local terms energy: -131.854217 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -485.784676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.784676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213208 (E_RNA) where: Base-Base interactions energy: -348.726 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.017 local terms energy: -140.470492 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -468.053322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303967 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -129.624 Base-Backbone interact. energy: 0.842 local terms energy: -127.745534 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -29.449 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -469.645896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078368 (E_RNA) where: Base-Base interactions energy: -348.138 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.231 local terms energy: -123.709153 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -416.437237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.437237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481471 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.100 local terms energy: -111.870969 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -580.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323676 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.757400 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -566.975857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.975857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458243 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.023 local terms energy: -159.815328 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.741181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107022 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.041 local terms energy: -161.162712 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -544.745741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317433 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.126 local terms energy: -148.027777 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -496.025141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104540 (E_RNA) where: Base-Base interactions energy: -351.393 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.569 local terms energy: -144.143147 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -34.469 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -483.074509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.394078 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -126.338 Base-Backbone interact. energy: -1.272 local terms energy: -129.768770 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -496.402841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.402841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175576 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.898 local terms energy: -128.412817 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -470.209523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.209523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504694 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -129.646 Base-Backbone interact. energy: -1.078 local terms energy: -130.358394 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -453.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660579 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.019 local terms energy: -126.054786 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -434.001904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.001904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.425192 (E_RNA) where: Base-Base interactions energy: -333.972 where: short stacking energy: -119.543 Base-Backbone interact. energy: 3.041 local terms energy: -104.493983 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -572.990319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.990319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185692 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.124 local terms energy: -161.829838 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -566.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117244 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.258 local terms energy: -156.147050 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -46.588 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -559.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658889 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -166.424 Base-Backbone interact. energy: 0.874 local terms energy: -153.629974 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -547.578632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808692 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.026 local terms energy: -140.059134 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -507.928822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.680448 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -138.766 Base-Backbone interact. energy: -1.227 local terms energy: -145.539235 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -35.694 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -485.633872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519398 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.230 local terms energy: -116.650581 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -478.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.310722 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -128.691 Base-Backbone interact. energy: 0.240 local terms energy: -132.383691 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -37.743 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -488.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060510 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.525 local terms energy: -142.586788 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -475.720434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702866 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.230 local terms energy: -128.911223 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -33.389 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: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -438.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.690121 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.303 local terms energy: -123.851788 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -577.345381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474133 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.202 local terms energy: -158.660810 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -52.080 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: 78 Temperature: 0.950000 Total energy: -570.397410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957689 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.007 local terms energy: -163.989482 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -559.788055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100504 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.124 local terms energy: -156.109504 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -45.582 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: 78 Temperature: 1.050000 Total energy: -538.266189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513340 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.485 local terms energy: -149.377059 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.098 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -501.899440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.899440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778943 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.781 local terms energy: -134.941134 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 2.880 (S_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: 78 Temperature: 1.150000 Total energy: -487.493715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448652 (E_RNA) where: Base-Base interactions energy: -351.939 where: short stacking energy: -127.969 Base-Backbone interact. energy: 2.585 local terms energy: -139.094983 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -37.636 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -475.297273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.230057 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -128.881 Base-Backbone interact. energy: 0.355 local terms energy: -132.233280 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -474.485239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.082235 (E_RNA) where: Base-Base interactions energy: -346.101 where: short stacking energy: -137.770 Base-Backbone interact. energy: 0.625 local terms energy: -131.606050 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.003 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -448.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436234 (E_RNA) where: Base-Base interactions energy: -336.117 where: short stacking energy: -128.581 Base-Backbone interact. energy: 0.707 local terms energy: -116.026017 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -450.639013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713254 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.341 local terms energy: -117.519978 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -578.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204763 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.402 local terms energy: -161.795161 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.077 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -558.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766459 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.226 local terms energy: -159.298449 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -548.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911268 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -160.416 Base-Backbone interact. energy: 0.962 local terms energy: -148.530463 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -46.705 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -537.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199219 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.196 local terms energy: -146.612676 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -505.350113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.350113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003389 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.205 local terms energy: -131.667327 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -476.862226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617156 (E_RNA) where: Base-Base interactions energy: -355.958 where: short stacking energy: -136.275 Base-Backbone interact. energy: -1.416 local terms energy: -122.242556 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.600 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -498.067918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959920 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -135.607 Base-Backbone interact. energy: 0.983 local terms energy: -131.139411 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -456.292079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.233805 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -127.210 Base-Backbone interact. energy: -1.050 local terms energy: -116.963466 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.596 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -452.886755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242680 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.646 local terms energy: -120.485236 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 6.356 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -438.914188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.914188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400849 (E_RNA) where: Base-Base interactions energy: -315.148 where: short stacking energy: -106.970 Base-Backbone interact. energy: -1.544 local terms energy: -125.709040 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -580.639452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.829293 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.047 local terms energy: -161.623363 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.898 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -564.340292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762261 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.428 local terms energy: -148.578178 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -558.136602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262201 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.007 local terms energy: -152.161504 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.015990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231796 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.037 local terms energy: -153.362272 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -511.778790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299518 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.710 local terms energy: -140.272721 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -40.014 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -484.678624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275522 (E_RNA) where: Base-Base interactions energy: -351.826 where: short stacking energy: -124.283 Base-Backbone interact. energy: 0.716 local terms energy: -134.166061 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -485.518120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.128865 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -122.959 Base-Backbone interact. energy: 1.189 local terms energy: -136.480798 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -454.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858835 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -127.951 Base-Backbone interact. energy: 0.237 local terms energy: -120.410848 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -465.151051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.151051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.546548 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.248 local terms energy: -126.014692 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -444.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.801847 (E_RNA) where: Base-Base interactions energy: -332.031 where: short stacking energy: -121.222 Base-Backbone interact. energy: 2.092 local terms energy: -119.863062 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -578.284097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519439 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.239 local terms energy: -166.939144 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -47.894 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -569.199730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393916 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.058 local terms energy: -161.373204 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -566.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369902 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.161 local terms energy: -150.519312 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -559.382842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585475 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.145 local terms energy: -151.836306 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.415 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: 81 Temperature: 1.100000 Total energy: -515.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.200559 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -136.955 Base-Backbone interact. energy: 2.812 local terms energy: -139.728866 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -498.350935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417561 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.505 local terms energy: -132.967427 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -32.920 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -476.044238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.044238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.987077 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.754 local terms energy: -121.784401 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.177 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -478.151362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623782 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.685 local terms energy: -136.996819 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -449.543886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.543886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.063581 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -120.363 Base-Backbone interact. energy: -2.104 local terms energy: -119.888645 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -445.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.839989 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.372 local terms energy: -117.577610 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -579.926301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316802 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.025 local terms energy: -166.481625 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -570.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705159 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.001 local terms energy: -166.996605 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -562.914480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696637 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.008 local terms energy: -158.344896 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.482016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558380 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.161 local terms energy: -155.166352 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -513.154976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826843 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.103 local terms energy: -132.876073 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -495.885848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219449 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -128.538 Base-Backbone interact. energy: 1.456 local terms energy: -137.937712 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -485.520320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.520320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731447 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -129.172 Base-Backbone interact. energy: -1.261 local terms energy: -124.668124 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -470.293383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.293383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.618962 (E_RNA) where: Base-Base interactions energy: -351.779 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.985 local terms energy: -122.854719 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -458.032435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487529 (E_RNA) where: Base-Base interactions energy: -337.575 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.342 local terms energy: -122.569954 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -438.039236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.039236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.030944 (E_RNA) where: Base-Base interactions energy: -327.733 where: short stacking energy: -128.136 Base-Backbone interact. energy: 3.985 local terms energy: -120.283626 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -580.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810334 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.163 local terms energy: -162.068129 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -563.336351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680918 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.922 local terms energy: -160.661624 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -569.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255657 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.216 local terms energy: -158.158884 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -549.503870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208354 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.017 local terms energy: -157.431692 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -519.242281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.242281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.543716 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -141.659 Base-Backbone interact. energy: -1.883 local terms energy: -144.845438 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -492.593377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.593377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136839 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -141.397 Base-Backbone interact. energy: -1.045 local terms energy: -126.921733 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -486.029450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.029450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.729638 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -129.317 Base-Backbone interact. energy: 0.506 local terms energy: -136.126234 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -485.994888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424441 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.991 local terms energy: -125.822429 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -474.381968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082821 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.311 local terms energy: -123.507112 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -31.657 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -431.026359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.377288 (E_RNA) where: Base-Base interactions energy: -316.494 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.480 local terms energy: -117.403183 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 3.351 (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: 84 Temperature: 0.900000 Total energy: -574.719793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839615 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.030 local terms energy: -161.546682 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.509 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -564.400667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676417 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.242 local terms energy: -158.410939 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.357 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.418857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576850 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.007 local terms energy: -155.903034 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.373 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -555.143347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320648 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.007 local terms energy: -152.646053 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -507.556203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913167 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -138.424 Base-Backbone interact. energy: 4.089 local terms energy: -146.237384 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -492.487453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663176 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -136.561 Base-Backbone interact. energy: 1.507 local terms energy: -137.226392 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -483.249279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.249279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806203 (E_RNA) where: Base-Base interactions energy: -340.528 where: short stacking energy: -133.707 Base-Backbone interact. energy: -1.112 local terms energy: -145.166951 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -478.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750385 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -121.001 Base-Backbone interact. energy: 5.246 local terms energy: -140.175475 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -463.368479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746182 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -129.525 Base-Backbone interact. energy: 2.548 local terms energy: -133.608189 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -434.645382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.645382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947918 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -110.898 Base-Backbone interact. energy: 2.808 local terms energy: -130.003588 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -578.934076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176208 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.007 local terms energy: -163.569103 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -555.384839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669626 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.012 local terms energy: -151.002838 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.722 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -556.047860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.369931 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.003 local terms energy: -150.363476 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.701932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816602 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.022 local terms energy: -163.345145 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.040 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -503.504068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886587 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -142.451 Base-Backbone interact. energy: -1.142 local terms energy: -130.113218 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -484.442049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.442049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.698371 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -140.320 Base-Backbone interact. energy: 5.770 local terms energy: -126.606193 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -479.088767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359377 (E_RNA) where: Base-Base interactions energy: -343.626 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.658 local terms energy: -137.076216 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -37.643 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -503.182269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338107 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -136.640 Base-Backbone interact. energy: -1.997 local terms energy: -130.923420 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.898 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -462.664235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.664235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.031860 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -126.251 Base-Backbone interact. energy: 2.255 local terms energy: -125.830814 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -35.190 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -454.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.368757 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -124.172 Base-Backbone interact. energy: -0.288 local terms energy: -126.393473 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -572.008427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434467 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.014 local terms energy: -166.215245 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.733 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -569.549569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414636 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.002 local terms energy: -158.230884 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -575.351761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423318 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.183 local terms energy: -164.678630 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.786 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -553.028533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852415 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.002 local terms energy: -155.270039 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -517.524642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052375 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -143.865 Base-Backbone interact. energy: -1.069 local terms energy: -140.662712 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -495.407397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640220 (E_RNA) where: Base-Base interactions energy: -362.456 where: short stacking energy: -130.900 Base-Backbone interact. energy: 0.328 local terms energy: -134.512518 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -515.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.821190 (E_RNA) where: Base-Base interactions energy: -373.280 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.951 local terms energy: -141.590462 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -473.881455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.881455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.180932 (E_RNA) where: Base-Base interactions energy: -358.714 where: short stacking energy: -140.489 Base-Backbone interact. energy: -1.548 local terms energy: -116.918424 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -463.830339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.858968 (E_RNA) where: Base-Base interactions energy: -334.289 where: short stacking energy: -124.440 Base-Backbone interact. energy: 0.378 local terms energy: -131.948095 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -32.620 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -434.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.811915 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.976 local terms energy: -111.146414 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -581.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344084 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -164.479 Base-Backbone interact. energy: 0.729 local terms energy: -166.390829 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -580.647636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732793 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -168.074570 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -561.745174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987280 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.245 local terms energy: -153.673965 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.952 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: 87 Temperature: 1.050000 Total energy: -552.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039952 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.129 local terms energy: -152.814556 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -513.759784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.759784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585888 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.558 local terms energy: -143.655331 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -488.679039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.679039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177705 (E_RNA) where: Base-Base interactions energy: -354.412 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.887 local terms energy: -137.652408 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -497.775843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.775843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.455509 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -140.399 Base-Backbone interact. energy: 1.307 local terms energy: -127.674255 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.396 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -498.847401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.847401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.143616 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -136.070 Base-Backbone interact. energy: 0.727 local terms energy: -131.766524 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -461.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.938788 (E_RNA) where: Base-Base interactions energy: -337.935 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.230 local terms energy: -128.773293 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -28.107 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: 87 Temperature: 1.350000 Total energy: -467.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.148508 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.977 local terms energy: -123.334667 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -31.715 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -576.657295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.657295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697413 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.008432 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -573.635111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786001 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.165 local terms energy: -160.830697 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -572.752606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805555 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.000 local terms energy: -165.148083 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -557.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203027 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.603 local terms energy: -153.422008 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -500.726255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.250331 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -138.755 Base-Backbone interact. energy: 1.815 local terms energy: -125.049934 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -477.408419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.408419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.398007 (E_RNA) where: Base-Base interactions energy: -344.899 where: short stacking energy: -129.010 Base-Backbone interact. energy: -2.077 local terms energy: -134.421964 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -476.748573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.748573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361324 (E_RNA) where: Base-Base interactions energy: -359.981 where: short stacking energy: -137.116 Base-Backbone interact. energy: 0.681 local terms energy: -118.062050 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -477.621757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.621757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.140788 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.609 local terms energy: -124.838837 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -456.173944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.711480 (E_RNA) where: Base-Base interactions energy: -338.949 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.304 local terms energy: -117.458910 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -30.759 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -456.295443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.295443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759824 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -128.212 Base-Backbone interact. energy: 2.449 local terms energy: -129.882310 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -593.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756018 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.042 local terms energy: -167.055559 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -558.450491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645014 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.159 local terms energy: -155.830173 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.467 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: 89 Temperature: 1.000000 Total energy: -558.286107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421707 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.007 local terms energy: -152.547474 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.013 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: 89 Temperature: 1.050000 Total energy: -561.393104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742799 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.097 local terms energy: -148.993749 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -511.942076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.996036 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -129.169 Base-Backbone interact. energy: 2.129 local terms energy: -148.461183 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -33.635 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -487.309180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232392 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -135.207 Base-Backbone interact. energy: 1.185 local terms energy: -137.268193 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -480.827739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.439190 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -132.362 Base-Backbone interact. energy: 2.303 local terms energy: -127.622186 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -455.072535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.072535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368849 (E_RNA) where: Base-Base interactions energy: -345.510 where: short stacking energy: -129.562 Base-Backbone interact. energy: 6.928 local terms energy: -117.787184 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -473.998920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.998920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933276 (E_RNA) where: Base-Base interactions energy: -352.658 where: short stacking energy: -129.515 Base-Backbone interact. energy: 0.088 local terms energy: -123.363453 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -448.864685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.864685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.492232 (E_RNA) where: Base-Base interactions energy: -320.661 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.705 local terms energy: -129.125879 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -35.044 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -576.018647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160685 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -167.917360 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.670 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: 90 Temperature: 0.950000 Total energy: -562.986927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067058 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.004 local terms energy: -159.800532 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -556.106256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337373 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.005 local terms energy: -159.486219 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -45.711 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -559.927517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282657 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.367 local terms energy: -159.108573 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -501.923667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486354 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -132.412 Base-Backbone interact. energy: 1.485 local terms energy: -136.251548 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -511.075489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.828390 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.306 local terms energy: -139.987560 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -468.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425276 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -138.729 Base-Backbone interact. energy: 1.146 local terms energy: -130.693155 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -478.331827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.331827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020583 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.558 local terms energy: -131.249696 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -34.625 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -455.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.376507 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -124.730 Base-Backbone interact. energy: -2.329 local terms energy: -125.862880 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -462.398436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560160 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -127.750 Base-Backbone interact. energy: -1.485 local terms energy: -118.036562 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -33.286 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -572.878024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378243 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.046 local terms energy: -155.968370 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -564.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564363 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.003 local terms energy: -157.067453 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -560.286765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538547 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.002 local terms energy: -155.796722 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -47.759 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -515.929009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905424 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.695 local terms energy: -150.482231 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.697184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.774044 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.185 local terms energy: -138.309524 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -478.803741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.803741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.683489 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.031 local terms energy: -124.802852 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.697 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: 91 Temperature: 1.200000 Total energy: -490.670975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.670975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437188 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -131.536 Base-Backbone interact. energy: 2.779 local terms energy: -136.846835 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -34.312 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -482.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.892602 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.349 local terms energy: -120.593029 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -450.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943124 (E_RNA) where: Base-Base interactions energy: -337.999 where: short stacking energy: -128.200 Base-Backbone interact. energy: -1.540 local terms energy: -113.403829 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -463.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699779 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.697 local terms energy: -121.873876 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -569.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088619 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.003 local terms energy: -159.432431 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.832 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: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -571.466341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987455 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.583 local terms energy: -150.421501 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -519.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170426 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.647 local terms energy: -135.699190 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.710 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: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -532.568599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.568599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973996 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.004 local terms energy: -143.800364 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -41.312 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293121 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.577 local terms energy: -152.640566 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -43.171 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: 92 Temperature: 1.150000 Total energy: -472.330913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.330913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178791 (E_RNA) where: Base-Base interactions energy: -357.047 where: short stacking energy: -126.998 Base-Backbone interact. energy: 2.538 local terms energy: -118.669612 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -504.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639870 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -138.106 Base-Backbone interact. energy: -1.527 local terms energy: -134.326044 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -34.652 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -498.219516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525072 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -136.191 Base-Backbone interact. energy: 0.797 local terms energy: -130.393602 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -492.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408335 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.315 local terms energy: -136.231555 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -35.694 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -435.971861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224131 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -117.199 Base-Backbone interact. energy: 0.383 local terms energy: -106.369225 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -572.454095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747551 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.248 local terms energy: -162.960038 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -575.683444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861433 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.017 local terms energy: -158.100824 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -510.924368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.924368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012604 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -141.047 Base-Backbone interact. energy: 0.104 local terms energy: -146.659200 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 4.088 (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: 93 Temperature: 1.050000 Total energy: -557.974916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250250 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.005 local terms energy: -144.831206 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.100 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: 93 Temperature: 1.100000 Total energy: -542.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101150 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.042 local terms energy: -143.006169 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -512.717762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974784 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -135.170 Base-Backbone interact. energy: 0.261 local terms energy: -142.638186 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -476.167673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876800 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -128.737 Base-Backbone interact. energy: 5.872 local terms energy: -120.660026 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -490.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796861 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -131.899 Base-Backbone interact. energy: 0.814 local terms energy: -129.914361 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.686 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561344 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.495 local terms energy: -129.807873 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -456.142463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.142463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543599 (E_RNA) where: Base-Base interactions energy: -342.716 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.542 local terms energy: -114.285094 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -576.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268312 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -159.716 Base-Backbone interact. energy: 0.203 local terms energy: -169.541349 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.570 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -570.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944124 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.158 local terms energy: -166.918214 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -558.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809350 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.010 local terms energy: -153.219192 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -526.851350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.962082 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -140.831 Base-Backbone interact. energy: 0.590 local terms energy: -151.288053 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -40.015 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250916 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.002 local terms energy: -146.838704 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.381 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -489.506944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.506944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.927998 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -127.268 Base-Backbone interact. energy: 0.260 local terms energy: -134.692079 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -505.532366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.640977 (E_RNA) where: Base-Base interactions energy: -366.077 where: short stacking energy: -138.460 Base-Backbone interact. energy: 0.030 local terms energy: -140.594433 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -439.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.924394 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -119.350 Base-Backbone interact. energy: 0.202 local terms energy: -124.022062 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -450.550482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.355428 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -119.439 Base-Backbone interact. energy: 0.767 local terms energy: -133.469010 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -464.317009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185138 (E_RNA) where: Base-Base interactions energy: -364.367 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.886 local terms energy: -99.932342 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -4.754 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.318772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501753 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.006 local terms energy: -165.785819 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -52.036 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: 95 Temperature: 0.950000 Total energy: -571.677575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187553 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.583 local terms energy: -154.957693 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -567.482313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806094 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.000 local terms energy: -169.581466 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -560.741189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885270 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.291 local terms energy: -158.727712 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -511.479590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.479590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556802 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.538 local terms energy: -130.700423 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -515.979091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.559149 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -137.458 Base-Backbone interact. energy: 1.232 local terms energy: -147.109905 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -495.620779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.620779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894323 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -135.543 Base-Backbone interact. energy: 2.761 local terms energy: -133.516365 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 2.274 (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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -461.219444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.219444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.014833 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -129.089 Base-Backbone interact. energy: 1.849 local terms energy: -119.778694 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -442.900049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.900049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374733 (E_RNA) where: Base-Base interactions energy: -330.449 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.004 local terms energy: -117.921240 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -453.273054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.273054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.814658 (E_RNA) where: Base-Base interactions energy: -331.268 where: short stacking energy: -117.962 Base-Backbone interact. energy: 2.026 local terms energy: -125.573043 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -585.891517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968585 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.043 local terms energy: -164.962282 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.591 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -584.855332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000002 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.003 local terms energy: -158.279925 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.473 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: 96 Temperature: 1.000000 Total energy: -558.530341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715765 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.280 local terms energy: -149.019147 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.816 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: 96 Temperature: 1.050000 Total energy: -554.848811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291845 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.149 local terms energy: -155.179460 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -523.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801910 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -137.231 Base-Backbone interact. energy: 0.430 local terms energy: -159.202184 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -497.316351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.316351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.201070 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -140.695 Base-Backbone interact. energy: 4.470 local terms energy: -132.740509 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -37.143 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -491.810025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901383 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.247 local terms energy: -128.066072 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -466.259654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.259654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.446994 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -125.100 Base-Backbone interact. energy: -0.084 local terms energy: -128.253965 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -456.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.620787 (E_RNA) where: Base-Base interactions energy: -336.445 where: short stacking energy: -127.186 Base-Backbone interact. energy: 1.302 local terms energy: -124.478023 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -449.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479336 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -121.064 Base-Backbone interact. energy: 3.252 local terms energy: -124.095017 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -586.298063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.298063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445951 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.033 local terms energy: -167.830003 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -576.276677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684144 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.008 local terms energy: -162.947378 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.584 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -564.314315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774052 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -162.095725 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -527.707466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071386 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -147.739 Base-Backbone interact. energy: -2.381 local terms energy: -138.630763 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -556.940474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600966 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.003 local terms energy: -155.874101 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -503.276558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.663470 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.601 local terms energy: -117.941501 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -493.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089560 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -134.167 Base-Backbone interact. energy: 0.392 local terms energy: -125.498460 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -463.642214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.642214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092322 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -122.344 Base-Backbone interact. energy: 0.131 local terms energy: -130.245579 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -32.849 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -440.910690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.910690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.318210 (E_RNA) where: Base-Base interactions energy: -316.866 where: short stacking energy: -119.566 Base-Backbone interact. energy: 0.099 local terms energy: -126.550850 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -448.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.528724 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -130.000 Base-Backbone interact. energy: 1.387 local terms energy: -110.922113 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -585.668710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895215 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.004 local terms energy: -160.603079 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -560.174616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445988 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.673163 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -528.197589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.418440 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -144.727 Base-Backbone interact. energy: 0.767 local terms energy: -148.366359 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951423 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.001 local terms energy: -150.883155 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -564.518371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598653 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.002 local terms energy: -161.394504 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -503.062344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583512 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -133.771 Base-Backbone interact. energy: 0.287 local terms energy: -133.910346 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -34.669 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -485.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863583 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.686 local terms energy: -126.203586 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -34.439 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -494.360494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595604 (E_RNA) where: Base-Base interactions energy: -366.352 where: short stacking energy: -142.165 Base-Backbone interact. energy: -1.197 local terms energy: -129.348734 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 2.235 (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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -452.513256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.867361 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -137.734 Base-Backbone interact. energy: 0.121 local terms energy: -108.463857 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -448.992541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.992541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.103620 (E_RNA) where: Base-Base interactions energy: -331.773 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.256 local terms energy: -118.074204 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -28.833 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -579.545422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704892 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.002 local terms energy: -162.609581 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.491 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -574.081666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330106 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -160.764754 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -529.606862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.606862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135592 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.844 local terms energy: -144.377969 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -554.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363805 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.337 local terms energy: -150.862703 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.313 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449106 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.123 local terms energy: -140.826750 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.894 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: 99 Temperature: 1.150000 Total energy: -495.660364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087940 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -131.917 Base-Backbone interact. energy: 0.286 local terms energy: -133.802359 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -492.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.121361 (E_RNA) where: Base-Base interactions energy: -365.273 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.063 local terms energy: -129.784628 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -468.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189705 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -131.854 Base-Backbone interact. energy: -0.642 local terms energy: -131.572571 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -477.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.884154 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -125.245 Base-Backbone interact. energy: -1.439 local terms energy: -132.094568 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -430.436041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.436041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.288082 (E_RNA) where: Base-Base interactions energy: -310.500 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.100 local terms energy: -122.688189 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -573.821643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060554 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.102 local terms energy: -163.237828 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -562.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725022 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -155.333253 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -557.715943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005040 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.004 local terms energy: -155.707018 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -521.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684490 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -143.981 Base-Backbone interact. energy: 0.139 local terms energy: -130.587431 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -546.940998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170445 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.057 local terms energy: -137.048397 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -518.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195622 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.076 local terms energy: -141.477759 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -494.998904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.998904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576053 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -136.482 Base-Backbone interact. energy: 0.720 local terms energy: -137.498841 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -447.987276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.987276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.815051 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -131.769 Base-Backbone interact. energy: 3.534 local terms energy: -116.767898 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -446.576571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.576571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.668428 (E_RNA) where: Base-Base interactions energy: -329.849 where: short stacking energy: -122.192 Base-Backbone interact. energy: 1.123 local terms energy: -120.040125 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -476.729573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607136 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -131.685 Base-Backbone interact. energy: 2.347 local terms energy: -123.332586 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -583.069897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186996 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -166.726 Base-Backbone interact. energy: -1.189 local terms energy: -167.938461 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -564.820217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243929 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.041 local terms energy: -158.306631 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -560.487470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795611 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.003 local terms energy: -150.490723 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.458 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -550.531213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.750719 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.238 local terms energy: -147.952698 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -515.653396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938305 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.712 local terms energy: -147.008806 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.285 (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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -512.289229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805523 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.020 local terms energy: -140.129476 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -483.777716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890480 (E_RNA) where: Base-Base interactions energy: -360.314 where: short stacking energy: -133.242 Base-Backbone interact. energy: 5.234 local terms energy: -130.810022 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -459.454789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.454789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.056110 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -132.006 Base-Backbone interact. energy: 0.506 local terms energy: -123.357048 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -424.549437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799642 (E_RNA) where: Base-Base interactions energy: -316.680 where: short stacking energy: -122.656 Base-Backbone interact. energy: -1.260 local terms energy: -112.859569 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -445.798362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588143 (E_RNA) where: Base-Base interactions energy: -329.538 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.123 local terms energy: -119.927039 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -582.830243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983149 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.863 local terms energy: -156.999833 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -581.034461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258180 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.002 local terms energy: -156.836855 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -551.051336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716984 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.003 local terms energy: -160.272374 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -556.055863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287532 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.004 local terms energy: -148.860090 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -502.492866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771152 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.281 local terms energy: -126.501045 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -510.869568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695023 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -143.137 Base-Backbone interact. energy: -1.586 local terms energy: -129.129938 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -495.515015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798582 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -129.194 Base-Backbone interact. energy: 0.970 local terms energy: -128.657231 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -34.812 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -458.884405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.303250 (E_RNA) where: Base-Base interactions energy: -340.688 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.055 local terms energy: -119.560678 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -31.647 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -499.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.533779 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.936 local terms energy: -140.421384 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -437.944888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.944888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334071 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.051 local terms energy: -109.034820 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -577.003890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034192 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -161.447759 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -567.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577054 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.008 local terms energy: -157.102932 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -570.178792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127782 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.239 local terms energy: -161.363642 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -46.236 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: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -520.766140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942922 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.196 local terms energy: -136.620881 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -528.478219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.478219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222260 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.028 local terms energy: -140.532462 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.143 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -520.551806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.551806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593451 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -144.975 Base-Backbone interact. energy: 3.148 local terms energy: -139.746001 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -37.518 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -479.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.265275 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -139.543 Base-Backbone interact. energy: 3.156 local terms energy: -126.216663 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -491.238328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494791 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -139.058 Base-Backbone interact. energy: 1.611 local terms energy: -118.555896 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -37.705 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -475.945491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.945491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.580276 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -135.202 Base-Backbone interact. energy: 2.164 local terms energy: -109.659241 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -33.316 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -426.467368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.412693 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.700 local terms energy: -109.204657 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -575.721720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759780 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.035 local terms energy: -163.914691 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -572.711735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975392 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.011 local terms energy: -158.654314 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.824 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -564.726733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087799 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -168.073789 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -517.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012475 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -146.314 Base-Backbone interact. energy: 0.136 local terms energy: -143.544962 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -534.823638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043350 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.098 local terms energy: -147.417475 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -44.995 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -501.627033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.434880 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -139.492 Base-Backbone interact. energy: 0.143 local terms energy: -139.304923 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -499.731028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190192 (E_RNA) where: Base-Base interactions energy: -361.634 where: short stacking energy: -133.764 Base-Backbone interact. energy: -1.021 local terms energy: -138.535805 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -36.900 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -469.291189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.472122 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -126.621 Base-Backbone interact. energy: 2.064 local terms energy: -119.151528 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -469.633516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.633516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.061193 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -128.956 Base-Backbone interact. energy: 0.925 local terms energy: -120.653096 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -447.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.716804 (E_RNA) where: Base-Base interactions energy: -324.600 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.545 local terms energy: -124.571878 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -588.279208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392129 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.040 local terms energy: -165.289674 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -573.947846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026803 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.008 local terms energy: -164.458899 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.447 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -562.411855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903463 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.003 local terms energy: -150.670596 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.834 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: 105 Temperature: 1.050000 Total energy: -531.419856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.419856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937400 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -145.265 Base-Backbone interact. energy: 0.618 local terms energy: -134.509952 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -34.195 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -541.131154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974113 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.071 local terms energy: -147.652864 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -45.442 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -506.173006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.173006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342863 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.480 local terms energy: -129.249849 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -487.186802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.186802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.413609 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -143.572 Base-Backbone interact. energy: 1.044 local terms energy: -129.533544 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -38.319 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -485.955827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.955827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725480 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -134.191 Base-Backbone interact. energy: -1.525 local terms energy: -134.712107 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -462.232260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.232260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.931227 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -127.881 Base-Backbone interact. energy: -1.250 local terms energy: -130.940846 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 4.699 (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: 105 Temperature: 1.350000 Total energy: -453.031009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.112467 (E_RNA) where: Base-Base interactions energy: -327.472 where: short stacking energy: -119.957 Base-Backbone interact. energy: 0.608 local terms energy: -127.248690 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -570.568951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722218 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.020 local terms energy: -161.973885 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -583.517800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644698 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.006 local terms energy: -169.436445 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -563.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750632 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.281 local terms energy: -162.626465 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.170 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -509.885292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.433663 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -141.385 Base-Backbone interact. energy: 0.006 local terms energy: -140.147714 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.765 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -520.256662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.256662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455270 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -149.422 Base-Backbone interact. energy: -1.158 local terms energy: -147.185755 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.866 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -541.309531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888221 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.000 local terms energy: -149.500687 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -515.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.860119 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.726 local terms energy: -131.922833 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -487.759628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441952 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.850 local terms energy: -112.110773 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -451.864445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.864445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.240682 (E_RNA) where: Base-Base interactions energy: -331.890 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.633 local terms energy: -120.717130 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -27.113 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -446.192490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.231762 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -125.665 Base-Backbone interact. energy: 0.733 local terms energy: -116.704170 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -34.326 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -580.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809315 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.965573 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -576.430196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554223 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.018 local terms energy: -157.947406 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -565.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580084 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.005 local terms energy: -158.499719 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -521.105574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458924 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.584 local terms energy: -133.864761 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -502.133847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300544 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -144.336 Base-Backbone interact. energy: 0.767 local terms energy: -131.586251 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -538.998679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328164 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.015 local terms energy: -146.305156 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -487.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769993 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.582 local terms energy: -124.108026 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -30.780 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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -482.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.949208 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.361 local terms energy: -134.256009 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -34.907 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -471.845561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.845561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.359370 (E_RNA) where: Base-Base interactions energy: -345.228 where: short stacking energy: -127.599 Base-Backbone interact. energy: -2.076 local terms energy: -126.055875 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -468.046895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.745059 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -125.230 Base-Backbone interact. energy: 1.184 local terms energy: -129.085090 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -564.458739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025862 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -149.685457 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -571.399006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616104 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.014 local terms energy: -160.806767 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -562.626830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864931 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.008 local terms energy: -161.094329 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -526.032093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544704 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -140.393 Base-Backbone interact. energy: -1.885 local terms energy: -144.237130 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -528.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.809471 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.789 local terms energy: -136.067359 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -507.500036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.500036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898436 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -147.095 Base-Backbone interact. energy: 2.850 local terms energy: -130.745258 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694797 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.698 local terms energy: -144.872331 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.073 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -500.951128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.045933 (E_RNA) where: Base-Base interactions energy: -360.675 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.371 local terms energy: -140.999663 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -471.960416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782516 (E_RNA) where: Base-Base interactions energy: -349.581 where: short stacking energy: -125.292 Base-Backbone interact. energy: 0.243 local terms energy: -124.444581 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.822 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -468.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.141871 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -134.777 Base-Backbone interact. energy: 0.357 local terms energy: -118.512527 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -576.402551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657682 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.260 local terms energy: -170.439172 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -577.829564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951949 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.587 local terms energy: -166.231949 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -571.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486462 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.309 local terms energy: -162.569420 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -541.530241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875295 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -148.145 Base-Backbone interact. energy: 0.257 local terms energy: -153.236445 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -549.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144070 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.292 local terms energy: -154.535037 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -507.621918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.621918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683632 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.274 local terms energy: -141.942027 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -480.760393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076347 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.616 local terms energy: -129.996745 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -37.032 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -472.276556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953516 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -132.538 Base-Backbone interact. energy: 1.231 local terms energy: -129.137052 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -465.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.851601 (E_RNA) where: Base-Base interactions energy: -338.414 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.557 local terms energy: -128.880877 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.889 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -465.022682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.450283 (E_RNA) where: Base-Base interactions energy: -351.947 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.799 local terms energy: -112.704467 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -579.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636650 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.593 local terms energy: -161.573963 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -567.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396750 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.009 local terms energy: -167.499491 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -551.924267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026764 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.011 local terms energy: -150.158385 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -525.181735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.181735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.863415 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.782 local terms energy: -134.277098 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -560.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450338 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.003 local terms energy: -156.027606 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -508.132786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.944223 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -136.608 Base-Backbone interact. energy: 0.214 local terms energy: -126.418816 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.729 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -484.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565171 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -132.165 Base-Backbone interact. energy: -1.876 local terms energy: -125.728478 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -466.731168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.731168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761478 (E_RNA) where: Base-Base interactions energy: -340.594 where: short stacking energy: -115.705 Base-Backbone interact. energy: 1.534 local terms energy: -134.701449 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -464.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690834 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.694 local terms energy: -122.085507 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -425.948003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.948003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564322 (E_RNA) where: Base-Base interactions energy: -317.647 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.335 local terms energy: -109.582195 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -561.804785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052708 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.599 local terms energy: -155.516772 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -45.524 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -570.895119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181503 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.003 local terms energy: -155.959949 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -552.146658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.146658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568181 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.126 local terms energy: -150.357990 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -562.575871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742315 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.047 local terms energy: -150.964717 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -516.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924862 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -132.861 Base-Backbone interact. energy: -1.315 local terms energy: -137.477742 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -504.464861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.464861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408914 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -145.283 Base-Backbone interact. energy: 2.949 local terms energy: -136.248051 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -501.805445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295559 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.494 local terms energy: -137.456472 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -485.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.147844 (E_RNA) where: Base-Base interactions energy: -351.253 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.300 local terms energy: -137.244775 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -448.147851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.214325 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.758 local terms energy: -120.369691 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -436.352834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.352834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049982 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -119.847 Base-Backbone interact. energy: 2.276 local terms energy: -116.625439 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.301524 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.043 local terms energy: -160.359793 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -570.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101748 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.008 local terms energy: -163.415027 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -568.829691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936149 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.004 local terms energy: -152.002874 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.048 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: 112 Temperature: 1.050000 Total energy: -551.162180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.162180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285331 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.128 local terms energy: -148.733972 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -514.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.357973 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -144.302 Base-Backbone interact. energy: 7.850 local terms energy: -134.175626 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -501.143220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124871 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.687 local terms energy: -127.570775 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -479.814035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.421329 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.703 local terms energy: -137.751611 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -32.643 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -487.432475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.432475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.953371 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -133.943 Base-Backbone interact. energy: 2.902 local terms energy: -133.058346 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -458.226625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.531977 (E_RNA) where: Base-Base interactions energy: -328.149 where: short stacking energy: -121.491 Base-Backbone interact. energy: 0.344 local terms energy: -132.726645 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -437.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.073494 (E_RNA) where: Base-Base interactions energy: -318.203 where: short stacking energy: -120.536 Base-Backbone interact. energy: -1.461 local terms energy: -120.410375 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -570.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278249 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.023 local terms energy: -160.517086 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -569.697344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.697344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962641 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.043 local terms energy: -158.596664 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -565.997982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561731 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.003 local terms energy: -160.616686 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.950 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -552.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028969 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.050 local terms energy: -148.771509 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -521.110612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081011 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.652 local terms energy: -143.646642 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -485.038119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.470599 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -134.210 Base-Backbone interact. energy: 1.142 local terms energy: -125.757753 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -496.819575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.210009 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.178 local terms energy: -121.502877 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -489.308931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.345623 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -142.046 Base-Backbone interact. energy: 7.111 local terms energy: -123.706834 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -449.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938465 (E_RNA) where: Base-Base interactions energy: -332.246 where: short stacking energy: -121.261 Base-Backbone interact. energy: -1.511 local terms energy: -118.181584 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 2.649 (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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -444.086827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.086827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167025 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -119.715 Base-Backbone interact. energy: -1.657 local terms energy: -115.849756 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -31.629 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -580.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209071 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.093 local terms energy: -165.800528 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -579.549881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838764 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.002 local terms energy: -158.943068 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.644 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -564.715203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117332 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -150.881719 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.969 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -555.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444025 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.050 local terms energy: -154.506043 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.377 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -524.766447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.766447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.270780 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -151.049 Base-Backbone interact. energy: 0.563 local terms energy: -145.633924 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -513.892456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818140 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.918 local terms energy: -129.124075 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.755 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -505.179740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.179740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816239 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.547 local terms energy: -137.678576 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -37.553 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -464.024593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.257153 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -138.133 Base-Backbone interact. energy: 0.374 local terms energy: -113.879104 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -453.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.263685 (E_RNA) where: Base-Base interactions energy: -320.414 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.441 local terms energy: -134.409056 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -35.313 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -437.304343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.304343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651788 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.099 local terms energy: -112.585288 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -572.217283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720034 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.003 local terms energy: -156.225362 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.116 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: 115 Temperature: 0.950000 Total energy: -573.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326471 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.577 local terms energy: -157.435875 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.348 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -572.539634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756800 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.262 local terms energy: -159.932933 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.037 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -548.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132730 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.325 local terms energy: -161.424278 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -45.866 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -485.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612920 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -134.345 Base-Backbone interact. energy: 0.119 local terms energy: -144.542956 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -503.847085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.847085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.910263 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.387 local terms energy: -135.997018 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -503.019689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510357 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.769 local terms energy: -128.768782 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -483.962554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.654966 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -134.153 Base-Backbone interact. energy: 4.784 local terms energy: -121.935920 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -447.458517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.458517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.236531 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -127.615 Base-Backbone interact. energy: -1.662 local terms energy: -129.403267 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -431.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.254139 (E_RNA) where: Base-Base interactions energy: -318.035 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.259 local terms energy: -115.960379 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.248745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.248745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311708 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.012 local terms energy: -157.669573 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -578.436627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728910 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.431077 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.373 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -567.352788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.352788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718513 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.798077 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -555.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968144 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.062 local terms energy: -149.450322 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -513.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764095 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.411 local terms energy: -140.717155 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -489.845308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193218 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -135.342 Base-Backbone interact. energy: 3.053 local terms energy: -128.515621 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -493.604176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.604176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.169434 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.287 local terms energy: -124.899013 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -493.156457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.156457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127363 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -131.250 Base-Backbone interact. energy: 1.702 local terms energy: -129.792554 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -34.876 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -477.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.102029 (E_RNA) where: Base-Base interactions energy: -349.074 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.142 local terms energy: -130.885910 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -433.523343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562537 (E_RNA) where: Base-Base interactions energy: -314.494 where: short stacking energy: -118.847 Base-Backbone interact. energy: 0.402 local terms energy: -125.014605 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -573.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431258 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.240 local terms energy: -158.701946 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.426 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: 117 Temperature: 0.950000 Total energy: -571.155835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351614 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.329 Base-Backbone interact. energy: 0.697 local terms energy: -158.381935 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -46.196 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -564.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433936 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.648 local terms energy: -156.883482 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.295 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -521.449292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.449292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305575 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.299 local terms energy: -144.025930 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -537.193052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.193052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.479512 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.004 local terms energy: -143.975887 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -483.184700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.184700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768592 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -126.356 Base-Backbone interact. energy: 1.787 local terms energy: -142.647751 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -496.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323940 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.401 local terms energy: -130.346799 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.482 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -469.820533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.820533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.546417 (E_RNA) where: Base-Base interactions energy: -336.287 where: short stacking energy: -125.373 Base-Backbone interact. energy: 0.946 local terms energy: -136.206151 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -454.467852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.467852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759518 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -119.758 Base-Backbone interact. energy: 2.096 local terms energy: -124.973346 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 4.292 (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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -442.836487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.836487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.508696 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.776 local terms energy: -121.096003 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -573.460578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564424 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.588 local terms energy: -159.592158 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.163 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -562.297795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229786 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.195 local terms energy: -161.041748 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -562.419159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008300 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.336 local terms energy: -152.290200 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -511.412515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.412515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340987 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -137.278 Base-Backbone interact. energy: 0.884 local terms energy: -145.317772 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -35.237 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -519.663936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141033 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -143.819 Base-Backbone interact. energy: 0.214 local terms energy: -145.668074 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -37.909 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -527.958244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.958244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310739 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.297 local terms energy: -139.892138 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -46.267 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -476.000347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.000347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426115 (E_RNA) where: Base-Base interactions energy: -354.674 where: short stacking energy: -133.285 Base-Backbone interact. energy: 1.687 local terms energy: -125.439144 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -32.149 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -485.258974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.258974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908969 (E_RNA) where: Base-Base interactions energy: -352.236 where: short stacking energy: -134.661 Base-Backbone interact. energy: 1.822 local terms energy: -135.494902 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -479.352768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965450 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -135.119 Base-Backbone interact. energy: 0.371 local terms energy: -119.156152 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -434.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.093955 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.950 local terms energy: -111.837565 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -34.296 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -584.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468222 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.004 local terms energy: -166.864870 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -569.337580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643223 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.225 local terms energy: -162.533272 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.416 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -555.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853610 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.014 local terms energy: -148.869480 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -48.765 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -508.422207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730815 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.362 local terms energy: -141.252426 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -35.554 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -510.296289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.697920 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -144.570 Base-Backbone interact. energy: 0.903 local terms energy: -142.724223 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -539.295659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710586 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.003 local terms energy: -135.744446 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -481.181496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440120 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.362 local terms energy: -135.722649 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -492.655824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.655824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141447 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -136.342 Base-Backbone interact. energy: 1.204 local terms energy: -119.037846 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -31.631 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -453.055266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392096 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -121.764 Base-Backbone interact. energy: 1.132 local terms energy: -130.763404 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -450.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.710836 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.537 local terms energy: -132.377589 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -31.174 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -587.080901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362252 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.003 local terms energy: -171.877982 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.916 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: 120 Temperature: 0.950000 Total energy: -572.385750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518396 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.002 local terms energy: -152.590649 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -554.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713150 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.002 local terms energy: -151.994649 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -46.839 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -505.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.283361 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -132.899 Base-Backbone interact. energy: 0.621 local terms energy: -143.932371 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -536.842536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976196 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.052 local terms energy: -141.075549 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -503.714071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.714071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553961 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.418 local terms energy: -132.466010 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -487.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.123658 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.572 local terms energy: -126.023746 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.741 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -478.507012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.507012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516856 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -126.790 Base-Backbone interact. energy: 1.007 local terms energy: -138.296762 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.352 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -459.469129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.503803 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -119.967 Base-Backbone interact. energy: 0.075 local terms energy: -129.348320 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -31.443 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -453.887269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140375 (E_RNA) where: Base-Base interactions energy: -331.035 where: short stacking energy: -126.153 Base-Backbone interact. energy: 1.950 local terms energy: -127.657669 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -576.539191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620844 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.010 local terms energy: -166.920405 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -568.308045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.629667 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -154.044730 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -556.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936084 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.755624 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.695 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -541.054904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338277 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.002 local terms energy: -146.839834 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -528.329453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.329453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129062 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.599 local terms energy: -145.965540 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -490.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893018 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -133.492 Base-Backbone interact. energy: 0.858 local terms energy: -135.919086 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -486.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469904 (E_RNA) where: Base-Base interactions energy: -357.440 where: short stacking energy: -125.618 Base-Backbone interact. energy: 1.516 local terms energy: -131.545520 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -459.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.542471 (E_RNA) where: Base-Base interactions energy: -339.200 where: short stacking energy: -131.204 Base-Backbone interact. energy: 3.711 local terms energy: -126.988298 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -455.540399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.540399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.084679 (E_RNA) where: Base-Base interactions energy: -335.204 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.620 local terms energy: -127.260737 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -449.179049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.179049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.055159 (E_RNA) where: Base-Base interactions energy: -331.618 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.717 local terms energy: -120.719885 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 3.876 (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: 122 Temperature: 0.900000 Total energy: -585.609411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672453 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -167.919911 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -574.879484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101461 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.002 local terms energy: -163.034850 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -48.092 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -560.567295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.065432 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.002 local terms energy: -157.715659 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.890614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293053 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.149 local terms energy: -152.572298 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.311 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -519.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687662 (E_RNA) where: Base-Base interactions energy: -384.086 where: short stacking energy: -136.077 Base-Backbone interact. energy: 5.184 local terms energy: -140.785658 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -505.224886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.045176 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -135.909 Base-Backbone interact. energy: -1.066 local terms energy: -138.791971 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -34.521 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -467.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.366189 (E_RNA) where: Base-Base interactions energy: -342.289 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.177 local terms energy: -126.900012 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.361 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -487.744536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.638416 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -130.081 Base-Backbone interact. energy: -0.291 local terms energy: -142.357625 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -449.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897879 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -121.988 Base-Backbone interact. energy: -1.567 local terms energy: -110.429855 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -447.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547384 (E_RNA) where: Base-Base interactions energy: -340.914 where: short stacking energy: -125.842 Base-Backbone interact. energy: 1.779 local terms energy: -113.411557 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -577.319097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526727 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.589 local terms energy: -163.076702 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -570.985222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166828 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -156.585036 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.516 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -559.356237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446384 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.010 local terms energy: -153.675826 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.175 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -526.886475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411780 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -146.335 Base-Backbone interact. energy: 6.469 local terms energy: -144.537116 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -36.646 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -541.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591978 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.004 local terms energy: -149.668093 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.539 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -491.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570148 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -142.040 Base-Backbone interact. energy: -1.185 local terms energy: -129.519112 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -39.647 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -472.685960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.685960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.261154 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.007 local terms energy: -127.732669 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -453.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631095 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.581 local terms energy: -125.297241 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.406 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -488.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508266 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -131.927 Base-Backbone interact. energy: 0.553 local terms energy: -142.190028 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.481 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -452.397067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.164363 (E_RNA) where: Base-Base interactions energy: -331.132 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.150 local terms energy: -131.882598 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -582.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363021 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.680 local terms energy: -171.115877 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -572.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345553 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.055 local terms energy: -165.635592 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.067 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -563.501900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778294 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.074777 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -528.041797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128236 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -147.949 Base-Backbone interact. energy: 0.433 local terms energy: -143.433518 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 1.086 (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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -518.508567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470708 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -142.310 Base-Backbone interact. energy: 0.539 local terms energy: -146.711291 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -37.393 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -556.922796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.144803 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.240 local terms energy: -154.204970 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -472.246687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239752 (E_RNA) where: Base-Base interactions energy: -340.954 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.352 local terms energy: -136.933674 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 5.993 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -469.048242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.739247 (E_RNA) where: Base-Base interactions energy: -351.571 where: short stacking energy: -136.582 Base-Backbone interact. energy: 6.436 local terms energy: -125.604191 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -478.833751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.382956 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.993 local terms energy: -116.958915 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -466.598546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.598546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805628 (E_RNA) where: Base-Base interactions energy: -352.239 where: short stacking energy: -123.911 Base-Backbone interact. energy: 0.374 local terms energy: -117.940455 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 3.207 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -581.663411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595726 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.007 local terms energy: -164.434598 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -566.759556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974958 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.144476 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -48.105 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -574.488420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666147 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.032 local terms energy: -155.357098 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -537.155216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.155216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681641 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.584 local terms energy: -140.445269 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -526.440008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597593 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.544 local terms energy: -134.778790 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -536.203818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415054 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.011 local terms energy: -148.669329 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -470.715474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.715474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845553 (E_RNA) where: Base-Base interactions energy: -334.862 where: short stacking energy: -127.130 Base-Backbone interact. energy: 0.308 local terms energy: -138.291435 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -478.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593270 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -135.399 Base-Backbone interact. energy: 3.031 local terms energy: -133.027879 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -469.259041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.259041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.115564 (E_RNA) where: Base-Base interactions energy: -338.530 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.415 local terms energy: -131.170101 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -438.167717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213379 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.854 local terms energy: -119.400117 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -582.404223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615261 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.004 local terms energy: -164.191341 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -572.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816862 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.008 local terms energy: -159.774947 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -564.061765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195534 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.006 local terms energy: -159.211247 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -531.661556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014910 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -139.384 Base-Backbone interact. energy: 0.773 local terms energy: -145.445174 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -545.900398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951602 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.283 local terms energy: -150.745351 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -45.662 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -501.608536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.456760 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.662 local terms energy: -142.864599 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -480.383636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.439352 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -134.503 Base-Backbone interact. energy: 0.162 local terms energy: -128.072699 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -471.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.440403 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.820 local terms energy: -115.668132 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -444.687300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.687300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.336958 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.761 local terms energy: -116.839350 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -441.306658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.306658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312308 (E_RNA) where: Base-Base interactions energy: -316.905 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.566 local terms energy: -124.841067 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -582.919932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982058 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.327 local terms energy: -171.535329 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.280 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -576.298603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413812 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.125 local terms energy: -163.807890 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.963 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -567.391950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820793 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.988204 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.498 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -545.468937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.468937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757669 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.004 local terms energy: -153.777370 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.289 (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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -521.958646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.958646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122611 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -154.854 Base-Backbone interact. energy: 1.959 local terms energy: -137.543938 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -456.394136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.394136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911171 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -121.171 Base-Backbone interact. energy: 2.171 local terms energy: -119.684593 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -493.939141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944055 (E_RNA) where: Base-Base interactions energy: -363.630 where: short stacking energy: -136.435 Base-Backbone interact. energy: 2.798 local terms energy: -134.112001 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.398 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -462.358274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.795494 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -131.719 Base-Backbone interact. energy: 1.284 local terms energy: -120.916317 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -35.022 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -458.822281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.822281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120020 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -116.951 Base-Backbone interact. energy: 1.225 local terms energy: -132.481695 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -431.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.573224 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -109.107 Base-Backbone interact. energy: 2.433 local terms energy: -129.480646 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -590.603459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703522 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.233 local terms energy: -177.176075 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -574.476243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678728 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.086 local terms energy: -165.836909 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -552.826376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941886 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.367 local terms energy: -146.059684 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -554.076345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174646 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.812664 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.413 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: 128 Temperature: 1.100000 Total energy: -529.283766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.283766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473888 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.504 local terms energy: -143.158164 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -472.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780337 (E_RNA) where: Base-Base interactions energy: -350.146 where: short stacking energy: -136.663 Base-Backbone interact. energy: 0.910 local terms energy: -128.544366 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -496.191491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929141 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.679 local terms energy: -126.294564 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -483.672339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.955217 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.544 local terms energy: -134.677497 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -480.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.336914 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.700 local terms energy: -138.111704 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -415.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751979 (E_RNA) where: Base-Base interactions energy: -297.647 where: short stacking energy: -116.722 Base-Backbone interact. energy: 2.332 local terms energy: -126.518779 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -577.130785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508080 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.092 local terms energy: -164.556326 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -577.638361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141396 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -172.586134 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -52.056 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -547.146169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272861 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.075 local terms energy: -131.909511 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -559.150966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486150 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.002 local terms energy: -162.238914 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -510.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955237 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -145.231 Base-Backbone interact. energy: 1.425 local terms energy: -130.356906 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -502.314056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.163744 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.180 local terms energy: -135.897983 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -36.672 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -448.233970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769988 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.945 local terms energy: -124.956864 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 5.536 (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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -479.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.251013 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.209 local terms energy: -129.986336 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.907 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -449.970742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.970742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.572394 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -128.830 Base-Backbone interact. energy: -0.535 local terms energy: -128.335656 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -385.461442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030193 (E_RNA) where: Base-Base interactions energy: -287.938 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.898 local terms energy: -106.194328 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -582.268773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786625 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.309 local terms energy: -163.383039 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.518 (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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -586.518499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726848 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -167.611 Base-Backbone interact. energy: 0.200 local terms energy: -170.571605 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.027 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -566.857545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057233 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.570 local terms energy: -154.438909 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -547.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036758 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -159.739 Base-Backbone interact. energy: 0.089 local terms energy: -147.344126 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -506.424613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.424613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925559 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -146.473 Base-Backbone interact. energy: 0.190 local terms energy: -135.869098 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.384 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -485.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500633 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -137.003 Base-Backbone interact. energy: 7.828 local terms energy: -128.921756 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.293 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -502.366523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.366523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015119 (E_RNA) where: Base-Base interactions energy: -362.981 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.641 local terms energy: -139.393654 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -474.819311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.819311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167564 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -135.385 Base-Backbone interact. energy: 1.401 local terms energy: -117.938615 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -457.170931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.912823 (E_RNA) where: Base-Base interactions energy: -328.186 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.297 local terms energy: -133.430076 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -383.131573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413807 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.243 local terms energy: -103.085968 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -577.812021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888957 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.217 local terms energy: -167.022079 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.655 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: 131 Temperature: 0.950000 Total energy: -573.485026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826184 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.004 local terms energy: -163.983964 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -557.283208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378760 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.058 local terms energy: -144.830977 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -545.662725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160323 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.044 local terms energy: -155.696292 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -502.999818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535325 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.905 local terms energy: -130.770082 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 3.536 (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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -513.824592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.824592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830119 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.276 local terms energy: -142.987130 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -36.648 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: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -497.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971576 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.881 local terms energy: -122.833654 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -459.145938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.145938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.152373 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.145 local terms energy: -120.733169 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.358 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -450.141430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.141430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301961 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -129.581 Base-Backbone interact. energy: 2.427 local terms energy: -105.652648 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.601 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -382.040581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.374749 (E_RNA) where: Base-Base interactions energy: -279.263 where: short stacking energy: -100.465 Base-Backbone interact. energy: 0.547 local terms energy: -110.787532 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -568.422313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497608 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.002 local terms energy: -155.038829 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -566.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.746165 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.047 local terms energy: -161.713107 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -557.057745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335438 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.083 local terms energy: -154.476625 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.194 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -542.984225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121489 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.337 local terms energy: -149.509623 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -520.734998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220981 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.632 local terms energy: -141.482643 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.070 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -499.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.309673 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.217 local terms energy: -142.875366 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -468.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914535 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -123.774 Base-Backbone interact. energy: 0.494 local terms energy: -131.028170 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -477.143172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.069730 (E_RNA) where: Base-Base interactions energy: -341.358 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.414 local terms energy: -136.297593 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -32.750 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -472.142776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.349083 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.716 local terms energy: -145.154158 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -381.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.021102 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.089 local terms energy: -98.579314 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -557.826843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030260 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.004 local terms energy: -162.309545 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -572.853279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931778 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.020 local terms energy: -159.430131 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.802 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -569.889292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238017 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.003 local terms energy: -155.304512 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.100 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -555.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087946 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.026 local terms energy: -154.801832 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -514.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920873 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.365 local terms energy: -148.367120 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.477 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -517.563020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122787 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -139.991 Base-Backbone interact. energy: -1.195 local terms energy: -130.983349 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -38.340 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -466.960898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376280 (E_RNA) where: Base-Base interactions energy: -343.635 where: short stacking energy: -125.255 Base-Backbone interact. energy: 4.137 local terms energy: -130.878233 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -480.344404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.771166 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -135.020 Base-Backbone interact. energy: 0.815 local terms energy: -122.053520 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -31.536 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -458.198799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971215 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -134.401 Base-Backbone interact. energy: -1.152 local terms energy: -114.975087 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -394.543070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.846990 (E_RNA) where: Base-Base interactions energy: -296.776 where: short stacking energy: -103.825 Base-Backbone interact. energy: 0.654 local terms energy: -101.724554 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 3.304 (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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -567.078582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863266 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.004 local terms energy: -161.077887 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.110 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -564.226976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406210 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.034 local terms energy: -155.605156 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -558.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845368 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.030 local terms energy: -150.905883 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -561.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584106 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.581729 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -507.007143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.007143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.462502 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.686 local terms energy: -144.504480 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -499.710242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585515 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.757 local terms energy: -135.072704 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -492.944257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.785994 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -135.718 Base-Backbone interact. energy: -1.323 local terms energy: -128.658389 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -455.857494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.857494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.985518 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.582 local terms energy: -123.438211 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -457.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.675751 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -120.633 Base-Backbone interact. energy: 4.661 local terms energy: -127.481858 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -388.242485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.242485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.012305 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -102.104 Base-Backbone interact. energy: 0.321 local terms energy: -100.218759 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -576.312654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.442236 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.011 local terms energy: -159.232698 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.165 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -572.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360728 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.591 local terms energy: -161.633775 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -557.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018310 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.016 local terms energy: -158.364453 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -555.940673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186273 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.224 local terms energy: -150.104757 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -509.232773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.878161 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -126.512 Base-Backbone interact. energy: -0.633 local terms energy: -142.707896 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -497.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431875 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -135.449 Base-Backbone interact. energy: 0.549 local terms energy: -134.636386 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -482.243873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063872 (E_RNA) where: Base-Base interactions energy: -360.493 where: short stacking energy: -133.197 Base-Backbone interact. energy: 1.470 local terms energy: -124.041114 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -466.077530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.077530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508548 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -129.535 Base-Backbone interact. energy: 0.760 local terms energy: -120.376452 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -447.878075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914523 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -124.107 Base-Backbone interact. energy: 0.138 local terms energy: -126.164583 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -392.964228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.964228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110440 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.319 local terms energy: -94.778767 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -569.785048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899352 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.640227 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -574.848614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409922 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.144 local terms energy: -158.707381 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.309 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -554.160246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272642 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.105 local terms energy: -155.443519 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -547.094384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580127 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.211 local terms energy: -141.517088 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.502 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -530.056200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.056200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348101 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -151.214 Base-Backbone interact. energy: 1.177 local terms energy: -151.213199 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.820 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -477.986737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.312233 (E_RNA) where: Base-Base interactions energy: -345.513 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.921 local terms energy: -134.877599 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -28.835 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.551904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.921223 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.605 local terms energy: -123.187031 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.055 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.033132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.033132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250752 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -147.069 Base-Backbone interact. energy: -1.110 local terms energy: -136.639837 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -452.001169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.001169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.259096 (E_RNA) where: Base-Base interactions energy: -329.736 where: short stacking energy: -119.171 Base-Backbone interact. energy: 1.913 local terms energy: -128.436139 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -398.145923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.674489 (E_RNA) where: Base-Base interactions energy: -297.788 where: short stacking energy: -100.747 Base-Backbone interact. energy: -1.539 local terms energy: -103.347739 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -576.276457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366162 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.196 local terms energy: -163.371006 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.928 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: 137 Temperature: 0.950000 Total energy: -557.054953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295990 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.669 local terms energy: -158.429531 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -567.486368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884532 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.579 local terms energy: -163.055437 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -528.037538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.037538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757120 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.358 local terms energy: -145.658231 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -538.074866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.074866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630113 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.094 local terms energy: -147.986406 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -516.277648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672709 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.278 local terms energy: -130.117707 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.543 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -472.481614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368875 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -132.369 Base-Backbone interact. energy: -1.621 local terms energy: -128.659383 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -451.756721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.337251 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.394 local terms energy: -113.229499 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 4.581 (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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -486.948211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.237061 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -135.207 Base-Backbone interact. energy: 0.364 local terms energy: -135.713244 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -379.536301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.535269 (E_RNA) where: Base-Base interactions energy: -280.358 where: short stacking energy: -99.396 Base-Backbone interact. energy: 0.610 local terms energy: -106.787453 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 6.999 (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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.665016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798477 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.005 local terms energy: -158.793340 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -584.563344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770156 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.001 local terms energy: -167.112302 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -565.723327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905409 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.164 local terms energy: -156.993395 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.634 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -515.137264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937747 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -143.340 Base-Backbone interact. energy: 1.028 local terms energy: -144.634662 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -547.497092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978012 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.300 local terms energy: -156.868308 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -507.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307028 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -140.226 Base-Backbone interact. energy: 0.978 local terms energy: -132.543593 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -470.096493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.096493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.784940 (E_RNA) where: Base-Base interactions energy: -341.124 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.320 local terms energy: -132.340824 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -459.806105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.806105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.141381 (E_RNA) where: Base-Base interactions energy: -331.663 where: short stacking energy: -116.596 Base-Backbone interact. energy: 0.376 local terms energy: -129.855225 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -29.657 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -471.161882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.161882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055789 (E_RNA) where: Base-Base interactions energy: -358.001 where: short stacking energy: -135.227 Base-Backbone interact. energy: 11.542 local terms energy: -125.596676 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -31.464 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -379.530221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.318592 (E_RNA) where: Base-Base interactions energy: -280.400 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.612 local terms energy: -103.402356 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -572.962263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415521 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -161.335 Base-Backbone interact. energy: 0.054 local terms energy: -165.878042 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -48.358 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -580.031687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458465 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.000 local terms energy: -161.561430 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206556 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.320 local terms energy: -167.785006 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -549.262504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360594 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.306 local terms energy: -150.386518 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -508.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.244341 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.471 local terms energy: -113.087652 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.754 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -503.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.932207 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -130.689 Base-Backbone interact. energy: 0.147 local terms energy: -135.749301 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -37.001 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -483.620080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313508 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.349 local terms energy: -125.040299 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -36.657 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -495.514623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911108 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -143.146 Base-Backbone interact. energy: 1.818 local terms energy: -116.813710 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -32.025 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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -453.726292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.726292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.342375 (E_RNA) where: Base-Base interactions energy: -348.754 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.672 local terms energy: -104.916611 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -382.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090220 (E_RNA) where: Base-Base interactions energy: -290.490 where: short stacking energy: -98.566 Base-Backbone interact. energy: 7.970 local terms energy: -103.066544 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -577.289736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309930 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.292 local terms energy: -160.222278 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.389 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -574.662720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048478 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.005 local terms energy: -158.928235 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -561.755341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950255 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.290 local terms energy: -154.387378 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -44.937 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -556.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040796 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.290 local terms energy: -153.295817 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -522.704475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.885020 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.617 local terms energy: -143.472326 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -39.325 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: 140 Temperature: 1.150000 Total energy: -511.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660139 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.218 local terms energy: -135.876480 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -39.833 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: 140 Temperature: 1.200000 Total energy: -501.141528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.141528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.984224 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -137.716 Base-Backbone interact. energy: 0.791 local terms energy: -131.806803 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.220 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -475.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.700741 (E_RNA) where: Base-Base interactions energy: -335.507 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.035 local terms energy: -144.159584 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 4.640 (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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -454.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090530 (E_RNA) where: Base-Base interactions energy: -331.260 where: short stacking energy: -118.256 Base-Backbone interact. energy: 5.982 local terms energy: -132.812859 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -351.872813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909222 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.826 local terms energy: -98.854921 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -579.587465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750608 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.106 local terms energy: -166.546985 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.163 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -576.904280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353163 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -165.211508 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -564.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830740 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.291 local terms energy: -160.514426 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -546.338223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643434 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.046 local terms energy: -149.150857 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -518.453317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.220725 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -148.788 Base-Backbone interact. energy: -1.187 local terms energy: -141.364311 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -512.736339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919939 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -147.386 Base-Backbone interact. energy: -1.542 local terms energy: -138.218607 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -37.447 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -507.365258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.365258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.567767 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -144.719 Base-Backbone interact. energy: 1.021 local terms energy: -124.918135 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.344 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -473.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.905526 (E_RNA) where: Base-Base interactions energy: -347.206 where: short stacking energy: -129.018 Base-Backbone interact. energy: 1.306 local terms energy: -130.006148 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -30.875 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -465.418538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396417 (E_RNA) where: Base-Base interactions energy: -336.964 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.202 local terms energy: -128.230243 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -386.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123329 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.430 local terms energy: -106.847488 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -585.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268758 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.007 local terms energy: -168.038944 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -570.212439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430907 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.002 local terms energy: -154.458860 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -560.155856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491627 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.001 local terms energy: -157.936485 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -544.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830667 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.004 local terms energy: -148.298199 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -513.992073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.992073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223542 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -136.456 Base-Backbone interact. energy: 1.953 local terms energy: -139.417541 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -34.309 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -502.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908985 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.587 local terms energy: -142.075095 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -493.835601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.950958 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -125.383 Base-Backbone interact. energy: 4.141 local terms energy: -138.594926 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.609 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -475.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342054 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -130.731 Base-Backbone interact. energy: 3.846 local terms energy: -130.520405 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -38.120 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -447.158784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.158784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.356789 (E_RNA) where: Base-Base interactions energy: -324.918 where: short stacking energy: -119.959 Base-Backbone interact. energy: 0.615 local terms energy: -125.053691 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -379.297434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673627 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -110.871 Base-Backbone interact. energy: 0.607 local terms energy: -102.437312 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -581.649805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827176 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.003 local terms energy: -166.558917 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -566.663482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810642 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.002 local terms energy: -158.209479 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.571 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: 143 Temperature: 1.000000 Total energy: -563.018163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418854 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.030 local terms energy: -151.084976 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -560.606437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235037 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.126 local terms energy: -153.557576 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.266 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -507.521088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332144 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -147.116 Base-Backbone interact. energy: 3.099 local terms energy: -138.933585 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -35.492 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -506.695451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.695451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245244 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -141.339 Base-Backbone interact. energy: -1.204 local terms energy: -132.373499 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.972 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -492.912626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.912626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486834 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -129.251 Base-Backbone interact. energy: -2.374 local terms energy: -137.704596 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -472.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400295 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -125.836 Base-Backbone interact. energy: 7.100 local terms energy: -137.995172 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -451.944300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.944300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082658 (E_RNA) where: Base-Base interactions energy: -336.595 where: short stacking energy: -126.811 Base-Backbone interact. energy: 1.511 local terms energy: -121.999338 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -373.076070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.076070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657565 (E_RNA) where: Base-Base interactions energy: -275.885 where: short stacking energy: -94.892 Base-Backbone interact. energy: 0.059 local terms energy: -102.443035 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -582.361169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506444 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.000 local terms energy: -165.041828 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -567.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553305 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.003 local terms energy: -162.038185 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -553.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211829 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.127 local terms energy: -151.362307 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -555.905162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297942 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.794 local terms energy: -152.563724 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -512.015545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.015545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.292601 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.100 local terms energy: -130.450287 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -508.053577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.053577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.489735 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -132.910 Base-Backbone interact. energy: -1.328 local terms energy: -135.830118 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.804414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.804414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219353 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -142.029 Base-Backbone interact. energy: -1.110 local terms energy: -118.261261 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -33.440 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -469.405136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.405136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.541028 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -125.929 Base-Backbone interact. energy: 0.349 local terms energy: -128.005406 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -459.041323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341493 (E_RNA) where: Base-Base interactions energy: -354.471 where: short stacking energy: -132.373 Base-Backbone interact. energy: 7.885 local terms energy: -114.755601 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -367.567571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.567571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.644315 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -91.549 Base-Backbone interact. energy: 2.451 local terms energy: -95.577481 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -24.322 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -570.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167624 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.029 local terms energy: -159.929782 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -559.267929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318589 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.012 local terms energy: -162.412521 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.432 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -557.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037984 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.122 local terms energy: -157.244936 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -562.386187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452779 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.057 local terms energy: -150.056873 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -44.515 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: 145 Temperature: 1.100000 Total energy: -513.692157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.018873 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.557 local terms energy: -142.242550 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398990 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.689 local terms energy: -140.997189 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -486.520546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.520546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453097 (E_RNA) where: Base-Base interactions energy: -358.395 where: short stacking energy: -129.401 Base-Backbone interact. energy: -1.152 local terms energy: -127.906078 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -493.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010065 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.433 local terms energy: -127.150092 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -451.395701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.395701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.194763 (E_RNA) where: Base-Base interactions energy: -333.878 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.623 local terms energy: -120.693555 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -30.039 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -354.158344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.158344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599272 (E_RNA) where: Base-Base interactions energy: -267.170 where: short stacking energy: -96.336 Base-Backbone interact. energy: 2.501 local terms energy: -96.930676 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -18.955 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -580.853502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032477 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.120 local terms energy: -168.230513 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -564.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623800 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.002 local terms energy: -156.948039 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -572.853012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985643 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.007 local terms energy: -166.018523 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.845 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -554.650365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692659 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.007 local terms energy: -154.164012 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.500 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -521.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271402 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.557 local terms energy: -145.022821 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -503.965323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713039 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.930 local terms energy: -126.257802 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -32.765 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -479.337338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.337338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842404 (E_RNA) where: Base-Base interactions energy: -347.876 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.401 local terms energy: -134.565113 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -488.617719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.171431 (E_RNA) where: Base-Base interactions energy: -367.762 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.498 local terms energy: -121.911142 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -456.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.770861 (E_RNA) where: Base-Base interactions energy: -337.760 where: short stacking energy: -130.658 Base-Backbone interact. energy: 0.684 local terms energy: -125.694789 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 6.059 (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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -357.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681463 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -95.117 Base-Backbone interact. energy: 2.322 local terms energy: -106.450605 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -570.645606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877132 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.004 local terms energy: -161.862937 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -46.732 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: 147 Temperature: 0.950000 Total energy: -568.003360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317391 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.007 local terms energy: -158.088851 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.624 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -561.774254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936639 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.009 local terms energy: -161.375648 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -546.271969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738314 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.000 local terms energy: -154.518139 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -502.305487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114849 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.436 local terms energy: -129.222479 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -490.825798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.028272 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -137.597 Base-Backbone interact. energy: 3.066 local terms energy: -124.071744 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -486.220690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.220690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182422 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -130.960 Base-Backbone interact. energy: 0.680 local terms energy: -130.305778 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.279 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -451.202696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.202696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.053298 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.638 local terms energy: -125.771503 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -470.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.680356 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -129.718 Base-Backbone interact. energy: -1.511 local terms energy: -122.237125 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -32.002 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -375.294285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193627 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.156 local terms energy: -94.896574 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -579.843581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925060 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.483218 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -577.842734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918738 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.005 local terms energy: -166.761392 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -553.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960279 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.007 local terms energy: -158.237522 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.504 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -554.407883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.407883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464185 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.001 local terms energy: -150.090900 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -523.050106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237912 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -146.273 Base-Backbone interact. energy: 0.501 local terms energy: -127.521949 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -493.215531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.215531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748832 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -130.183 Base-Backbone interact. energy: -1.197 local terms energy: -123.203781 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -482.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513702 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -132.250 Base-Backbone interact. energy: 0.703 local terms energy: -120.100385 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.566 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -457.718228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.718228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.163898 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.520 local terms energy: -126.705328 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 5.446 (S_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: 148 Temperature: 1.300000 Total energy: -484.228518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.768954 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.119 local terms energy: -118.829856 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -33.485 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -335.751883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834492 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.041 local terms energy: -112.860893 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 14.083 (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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -579.973627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131333 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.005 local terms energy: -169.788775 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -563.655771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983782 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.447 local terms energy: -158.072791 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.593 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -569.585987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014537 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.233604 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.856 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -534.295109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.707814 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -152.070 Base-Backbone interact. energy: 1.711 local terms energy: -139.809952 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -541.102115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583152 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.002 local terms energy: -151.358831 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -503.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.680254 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -140.043 Base-Backbone interact. energy: 1.292 local terms energy: -123.772166 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -32.636 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -490.290479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890196 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.995 local terms energy: -115.426810 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -478.119945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.119945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.632384 (E_RNA) where: Base-Base interactions energy: -360.113 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.918 local terms energy: -117.602153 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -33.495 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -433.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.720909 (E_RNA) where: Base-Base interactions energy: -318.848 where: short stacking energy: -115.796 Base-Backbone interact. energy: 0.088 local terms energy: -119.961000 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -352.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.741650 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -93.018 Base-Backbone interact. energy: 2.145 local terms energy: -102.947192 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 6.117 (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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -589.709339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922398 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.021 local terms energy: -172.440167 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.196 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -568.589859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149231 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.404 local terms energy: -170.829922 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -569.445760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780484 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.471 local terms energy: -167.214860 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.167 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -526.541605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756820 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -149.019 Base-Backbone interact. energy: 0.379 local terms energy: -137.255990 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -37.611 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -548.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177296 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.022 local terms energy: -151.569931 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.427 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: 150 Temperature: 1.150000 Total energy: -508.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512852 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.714 local terms energy: -138.703859 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -37.660 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -507.274267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787019 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -139.216 Base-Backbone interact. energy: 0.894 local terms energy: -136.698974 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -487.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.166825 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -132.234 Base-Backbone interact. energy: 2.314 local terms energy: -125.740592 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -444.720924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.720924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.779294 (E_RNA) where: Base-Base interactions energy: -337.650 where: short stacking energy: -123.463 Base-Backbone interact. energy: 0.374 local terms energy: -111.503772 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -354.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.802224 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -88.541 Base-Backbone interact. energy: 2.349 local terms energy: -96.889651 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -579.443897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747642 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.281 local terms energy: -160.154735 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -578.116268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420809 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.577 local terms energy: -170.536707 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -564.616357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.616357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748394 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.029 local terms energy: -153.324387 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -52.734 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -551.756417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946142 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.121 local terms energy: -154.234883 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -521.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725658 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.939 local terms energy: -132.528853 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -504.167104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.546393 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.248 local terms energy: -133.972414 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -39.398 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -493.962580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620360 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.933 local terms energy: -131.270951 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -468.043982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.155533 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.453 local terms energy: -118.287432 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -457.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100663 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -129.357 Base-Backbone interact. energy: -1.277 local terms energy: -110.412810 where: bonds (distance) C4'-P energy: -4.241 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -386.617017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066297 (E_RNA) where: Base-Base interactions energy: -295.797 where: short stacking energy: -100.080 Base-Backbone interact. energy: 2.100 local terms energy: -101.369584 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 8.449 (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: 152 Temperature: 0.900000 Total energy: -579.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475792 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -161.469 Base-Backbone interact. energy: 0.967 local terms energy: -166.508736 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.025 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -565.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542158 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.211 local terms energy: -154.575796 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.039 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -563.007176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089859 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.016 local terms energy: -152.140685 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880290 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.040549 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -504.871633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200347 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -144.828 Base-Backbone interact. energy: 0.540 local terms energy: -142.436067 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -504.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.630687 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.361 local terms energy: -139.366604 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -474.949027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.789432 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.167 local terms energy: -113.958898 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -481.313782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.313782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795137 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -137.375 Base-Backbone interact. energy: 3.155 local terms energy: -117.282269 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -373.645299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656168 (E_RNA) where: Base-Base interactions energy: -288.615 where: short stacking energy: -108.478 Base-Backbone interact. energy: -1.350 local terms energy: -91.690959 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -460.646907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.646907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.091578 (E_RNA) where: Base-Base interactions energy: -330.991 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.404 local terms energy: -135.696827 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 6.445 (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: 153 Temperature: 0.900000 Total energy: -580.446030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.578662 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.130 local terms energy: -166.797862 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -560.027150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334047 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.013 local terms energy: -158.655891 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -559.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796405 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.005 local terms energy: -144.820760 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -560.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184701 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.021 local terms energy: -163.245141 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.195 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -501.555190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.713653 (E_RNA) where: Base-Base interactions energy: -365.998 where: short stacking energy: -135.241 Base-Backbone interact. energy: 2.000 local terms energy: -138.715769 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -497.898005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749689 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.540 local terms energy: -132.752134 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -38.427 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -494.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.272990 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.370 local terms energy: -127.449496 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -40.093 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -492.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248100 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.665 local terms energy: -132.652822 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -392.421111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005091 (E_RNA) where: Base-Base interactions energy: -284.556 where: short stacking energy: -95.462 Base-Backbone interact. energy: -2.236 local terms energy: -111.212703 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -465.239909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.239909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398540 (E_RNA) where: Base-Base interactions energy: -342.160 where: short stacking energy: -133.178 Base-Backbone interact. energy: 1.544 local terms energy: -128.782903 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -34.687 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -580.415694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640067 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.035 local terms energy: -167.123141 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -572.211556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298008 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.005 local terms energy: -164.739436 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -563.318780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.804012 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.531325 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -564.188827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445204 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.304 local terms energy: -155.950558 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -491.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324929 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -138.114 Base-Backbone interact. energy: 1.621 local terms energy: -140.307683 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -35.309 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -498.455175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990364 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -132.105 Base-Backbone interact. energy: 1.012 local terms energy: -135.302895 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -32.251 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -485.094768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.094768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219859 (E_RNA) where: Base-Base interactions energy: -348.386 where: short stacking energy: -131.100 Base-Backbone interact. energy: -1.090 local terms energy: -136.744108 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -474.386984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.386984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.188759 (E_RNA) where: Base-Base interactions energy: -346.567 where: short stacking energy: -123.552 Base-Backbone interact. energy: 0.134 local terms energy: -128.755729 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -489.202239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.741751 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -136.447 Base-Backbone interact. energy: 6.150 local terms energy: -130.838379 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -38.873 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -415.765233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.268589 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -114.076 Base-Backbone interact. energy: -1.162 local terms energy: -121.032840 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -595.815105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187715 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.165 local terms energy: -170.641778 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -567.742954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873935 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.002 local terms energy: -159.671654 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -561.336797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470314 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.062 local terms energy: -161.751059 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -557.410731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565140 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.067 local terms energy: -150.089591 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -508.874037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743391 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -138.746 Base-Backbone interact. energy: -1.269 local terms energy: -132.016676 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -508.492057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.072863 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -140.280 Base-Backbone interact. energy: 0.194 local terms energy: -131.066020 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -477.922770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357997 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -133.647 Base-Backbone interact. energy: -1.781 local terms energy: -125.738228 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -478.191860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.191860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125775 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -136.675 Base-Backbone interact. energy: -2.040 local terms energy: -133.761218 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 4.934 (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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -458.017827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.307663 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -122.646 Base-Backbone interact. energy: 0.535 local terms energy: -119.598540 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -441.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.886720 (E_RNA) where: Base-Base interactions energy: -325.122 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.586 local terms energy: -117.179113 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.639 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -581.310582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535870 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.006 local terms energy: -162.916605 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -580.061176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363442 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -170.612974 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -560.198060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606313 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.014 local terms energy: -158.332435 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -555.401920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782078 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.149 local terms energy: -165.283158 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.380 (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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -524.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.863172 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.306 local terms energy: -138.207237 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -40.040 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -501.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474821 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -137.689 Base-Backbone interact. energy: -2.203 local terms energy: -144.920926 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.447 (S_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: 156 Temperature: 1.200000 Total energy: -497.100048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.100048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584126 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -136.789 Base-Backbone interact. energy: 6.361 local terms energy: -135.967163 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -468.722414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373109 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.924 local terms energy: -118.337060 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -468.705126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.268351 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -130.446 Base-Backbone interact. energy: 0.754 local terms energy: -110.682354 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -36.705 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -454.219403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.849462 (E_RNA) where: Base-Base interactions energy: -339.129 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.148 local terms energy: -116.572924 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -566.612059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789074 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.289219 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -564.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756977 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.183 local terms energy: -154.544569 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -564.606589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761851 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.296 local terms energy: -156.203665 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -545.023967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385525 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.000 local terms energy: -158.997623 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.195 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -511.533435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339306 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -136.425 Base-Backbone interact. energy: 0.387 local terms energy: -147.631780 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -509.521012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672466 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -142.533 Base-Backbone interact. energy: 0.059 local terms energy: -130.550877 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -484.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703057 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.147 local terms energy: -134.003891 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -485.311528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157050 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.174 local terms energy: -128.610052 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -449.571252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.571252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.016820 (E_RNA) where: Base-Base interactions energy: -335.211 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.424 local terms energy: -118.382106 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 4.446 (S_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: -466.753217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774442 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.872 local terms energy: -131.317024 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 5.021 (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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -579.185632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772369 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.114 local terms energy: -162.597984 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -567.621194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883192 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.004 local terms energy: -162.118522 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -565.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804022 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.001 local terms energy: -158.921753 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -550.842220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276821 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.004 local terms energy: -147.663459 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -45.640 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: 158 Temperature: 1.100000 Total energy: -510.630681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892847 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -136.130 Base-Backbone interact. energy: 1.509 local terms energy: -143.234598 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.560 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -502.341091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823956 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -139.121 Base-Backbone interact. energy: 0.769 local terms energy: -128.254267 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -497.078823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.821592 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -131.115 Base-Backbone interact. energy: 0.722 local terms energy: -131.370089 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -473.962801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.962801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.386331 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -125.665 Base-Backbone interact. energy: -1.006 local terms energy: -126.815877 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 3.424 (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: 158 Temperature: 1.300000 Total energy: -475.959133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.959133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567614 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -126.196 Base-Backbone interact. energy: 2.159 local terms energy: -136.244306 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -36.223 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -454.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.676062 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.360 local terms energy: -108.716972 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -35.849 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -582.450119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692549 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.036 local terms energy: -166.127637 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -571.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091765 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.229 local terms energy: -153.263102 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -554.147970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811015 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.283 local terms energy: -155.238094 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.700 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -521.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124379 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -144.346 Base-Backbone interact. energy: -2.106 local terms energy: -137.512476 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -533.741758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957488 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.176 local terms energy: -139.673079 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -486.676727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154375 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -134.650 Base-Backbone interact. energy: 0.684 local terms energy: -137.246428 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -492.751518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202441 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -140.284 Base-Backbone interact. energy: 3.381 local terms energy: -133.769923 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -475.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010682 (E_RNA) where: Base-Base interactions energy: -350.671 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.160 local terms energy: -126.179980 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -455.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.003767 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.655 local terms energy: -114.280204 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -463.127951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.127951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.928665 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -127.014 Base-Backbone interact. energy: 0.719 local terms energy: -121.364610 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -582.251195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398150 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.066 local terms energy: -166.989470 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -579.610507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051071 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.002 local terms energy: -162.749518 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -549.626318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197522 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -154.152 Base-Backbone interact. energy: -1.305 local terms energy: -157.871318 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -550.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863568 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.157 local terms energy: -149.225265 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.812 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -489.376038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.376038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242444 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -125.168 Base-Backbone interact. energy: 2.516 local terms energy: -134.274109 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -538.202170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839905 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.009 local terms energy: -147.263227 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -480.610772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.610772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.833831 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.354 local terms energy: -127.996350 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -37.051 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -490.413463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.679826 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.555 local terms energy: -129.717372 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -485.213520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450301 (E_RNA) where: Base-Base interactions energy: -360.310 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.449 local terms energy: -126.378871 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -439.116776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718938 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.149 local terms energy: -112.107484 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -29.487 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -578.420367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597371 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.070 local terms energy: -165.118144 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -544.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894393 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -148.534 Base-Backbone interact. energy: 3.420 local terms energy: -156.675515 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -40.836 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -573.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276098 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.004 local terms energy: -156.953123 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -499.553876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.553876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903401 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.541 local terms energy: -141.146387 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -525.581324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689822 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.003 local terms energy: -135.719606 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -520.026975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145887 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.583 local terms energy: -145.481056 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.568 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -480.436818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.436818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397084 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -123.980 Base-Backbone interact. energy: 1.537 local terms energy: -135.149085 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -34.017 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -476.831043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713348 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -126.752 Base-Backbone interact. energy: -3.363 local terms energy: -127.586548 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -473.757355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.757355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.489662 (E_RNA) where: Base-Base interactions energy: -360.084 where: short stacking energy: -131.096 Base-Backbone interact. energy: 1.326 local terms energy: -115.732033 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -32.558 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -432.668383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.668383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524495 (E_RNA) where: Base-Base interactions energy: -317.501 where: short stacking energy: -112.244 Base-Backbone interact. energy: -0.986 local terms energy: -117.037618 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -573.049128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183379 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.266 local terms energy: -158.712092 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -542.644033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692307 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -148.414 Base-Backbone interact. energy: -1.292 local terms energy: -153.662840 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -41.265 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601850 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.004 local terms energy: -164.723825 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.022 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -507.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619965 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.156 local terms energy: -136.070371 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -37.835 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -526.689387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146287 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.076 local terms energy: -135.559209 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -536.414727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470535 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.615 local terms energy: -142.367795 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -504.056221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.056221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668893 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -145.813 Base-Backbone interact. energy: 2.542 local terms energy: -130.973266 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -470.933754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478760 (E_RNA) where: Base-Base interactions energy: -349.394 where: short stacking energy: -123.114 Base-Backbone interact. energy: 0.450 local terms energy: -125.534228 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -454.833293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.211964 (E_RNA) where: Base-Base interactions energy: -343.989 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.662 local terms energy: -111.561528 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.465 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -440.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.999701 (E_RNA) where: Base-Base interactions energy: -332.222 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.043 local terms energy: -115.257977 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -588.383549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672909 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.163 local terms energy: -172.450094 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -567.032519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354887 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.001 local terms energy: -170.058406 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.455 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -538.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004732 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -141.949 Base-Backbone interact. energy: 0.634 local terms energy: -152.089250 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -41.813 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -552.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276181 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.288 local terms energy: -160.605361 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -500.899860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168694 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.187 local terms energy: -142.794499 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.687 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -534.822230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.822230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087016 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.024 local terms energy: -143.197114 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.766 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: 163 Temperature: 1.200000 Total energy: -497.872354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.221962 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -134.046 Base-Backbone interact. energy: -2.037 local terms energy: -143.476709 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -446.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.692552 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -106.772 Base-Backbone interact. energy: 2.157 local terms energy: -113.058613 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -467.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406331 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.106 local terms energy: -118.881883 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -445.123541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.123541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.079525 (E_RNA) where: Base-Base interactions energy: -335.571 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.417 local terms energy: -110.925808 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.264 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -577.029089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182614 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.108 local terms energy: -167.133461 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -569.043843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406826 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.603 local terms energy: -163.302432 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.813 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -563.636396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841039 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.013 local terms energy: -168.922119 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -519.727482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395771 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.854 local terms energy: -140.353088 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -538.602627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.885539 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.000 local terms energy: -145.735218 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -499.260039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.260039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.422946 (E_RNA) where: Base-Base interactions energy: -371.981 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.499 local terms energy: -128.942683 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -496.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.680267 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -140.218 Base-Backbone interact. energy: 0.065 local terms energy: -139.383637 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -448.580967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.580967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644142 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.517 local terms energy: -125.841981 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -463.920126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394747 (E_RNA) where: Base-Base interactions energy: -340.280 where: short stacking energy: -115.469 Base-Backbone interact. energy: -1.671 local terms energy: -123.509731 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -457.361070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962940 (E_RNA) where: Base-Base interactions energy: -332.053 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.310 local terms energy: -126.600648 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -578.468496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616248 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.593 local terms energy: -164.619928 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -565.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156103 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.017 local terms energy: -154.707893 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -553.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297053 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.142 local terms energy: -147.566365 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -523.594773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749178 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.906 local terms energy: -135.657501 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -39.041 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -545.284391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877606 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.002 local terms energy: -153.686888 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.863 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -514.416503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.247802 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -147.707 Base-Backbone interact. energy: 0.981 local terms energy: -128.911390 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -35.141 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -475.032324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.977793 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.505 local terms energy: -125.578032 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -473.922031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154850 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -127.785 Base-Backbone interact. energy: 5.070 local terms energy: -123.771620 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -446.918427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.918427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.703637 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.436 local terms energy: -109.190159 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -33.129 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -472.338871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.338871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.520520 (E_RNA) where: Base-Base interactions energy: -349.620 where: short stacking energy: -132.527 Base-Backbone interact. energy: 1.083 local terms energy: -126.983127 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -572.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051550 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.000 local terms energy: -164.984845 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.575 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: 166 Temperature: 0.950000 Total energy: -573.321219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625861 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -163.803836 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -558.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261523 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -161.057 Base-Backbone interact. energy: 0.597 local terms energy: -149.260909 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -525.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.574186 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.563 local terms energy: -141.160788 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -40.988 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -505.707135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.286342 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -143.662 Base-Backbone interact. energy: 1.092 local terms energy: -134.996097 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.966 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -536.065499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.624305 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.160 local terms energy: -140.684864 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.680 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -489.289707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.289707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238837 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.682 local terms energy: -129.711085 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -469.639276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.738322 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -132.575 Base-Backbone interact. energy: 0.744 local terms energy: -122.997663 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -464.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.926410 (E_RNA) where: Base-Base interactions energy: -347.578 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.271 local terms energy: -117.076760 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -449.070535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.070535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.296761 (E_RNA) where: Base-Base interactions energy: -335.015 where: short stacking energy: -122.293 Base-Backbone interact. energy: 2.210 local terms energy: -119.492669 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -583.027757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333204 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.575 local terms energy: -165.686159 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -568.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987821 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.730 local terms energy: -154.523588 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -557.940063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372701 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.359 local terms energy: -150.453045 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -518.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.090980 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.145 local terms energy: -145.657662 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -500.147463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876256 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -135.909 Base-Backbone interact. energy: 1.693 local terms energy: -135.199399 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -501.016371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238308 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.077 local terms energy: -148.129161 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -34.403 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -535.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.877983 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.002 local terms energy: -151.730200 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -470.690950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.690950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.895301 (E_RNA) where: Base-Base interactions energy: -350.352 where: short stacking energy: -127.131 Base-Backbone interact. energy: 0.617 local terms energy: -123.160249 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -448.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.338104 (E_RNA) where: Base-Base interactions energy: -336.016 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.342 local terms energy: -116.979320 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -444.324648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.324648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.169194 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -128.479 Base-Backbone interact. energy: 0.503 local terms energy: -106.230326 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -578.439739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552439 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.161 local terms energy: -162.505757 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -563.904170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381058 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.050 local terms energy: -154.828125 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -535.905426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476577 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.310 local terms energy: -141.568376 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -551.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499367 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.018 local terms energy: -148.722158 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -519.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456512 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.077 local terms energy: -135.238947 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -478.795890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.335098 (E_RNA) where: Base-Base interactions energy: -351.416 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.542 local terms energy: -128.377097 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -479.515791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826300 (E_RNA) where: Base-Base interactions energy: -351.268 where: short stacking energy: -129.395 Base-Backbone interact. energy: 1.830 local terms energy: -132.388871 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -541.924505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780476 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.198 local terms energy: -146.845792 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -450.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.819124 (E_RNA) where: Base-Base interactions energy: -333.340 where: short stacking energy: -121.757 Base-Backbone interact. energy: -0.576 local terms energy: -118.903505 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -450.096129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.154886 (E_RNA) where: Base-Base interactions energy: -323.587 where: short stacking energy: -120.284 Base-Backbone interact. energy: 1.241 local terms energy: -133.808854 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -581.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236654 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.287 local terms energy: -169.923590 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -537.792124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157184 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -153.389 Base-Backbone interact. energy: -1.462 local terms energy: -139.021069 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.522 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -564.191460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951851 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.018 local terms energy: -158.189848 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.449 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: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -536.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737861 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -152.507 Base-Backbone interact. energy: -1.224 local terms energy: -148.974324 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.995 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -553.577629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873251 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.004 local terms energy: -156.696104 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.977 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -492.941032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.941032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944042 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.012 local terms energy: -125.077274 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -489.307964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.566288 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.257 local terms energy: -138.687058 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -486.965575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.965575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.428069 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -131.324 Base-Backbone interact. energy: 0.063 local terms energy: -127.673069 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.122 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -535.359447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637965 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.066 local terms energy: -145.550790 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -446.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.823766 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.673 local terms energy: -124.986822 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -33.416 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -587.666604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852633 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.000 local terms energy: -165.480322 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -543.370193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710796 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -154.061 Base-Backbone interact. energy: 0.186 local terms energy: -143.250324 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -566.022167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.312298 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -165.115424 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -523.183340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592011 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -150.451 Base-Backbone interact. energy: 0.820 local terms energy: -130.994000 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -544.490856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.953175 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.050 local terms energy: -154.836630 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.131 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -501.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800052 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -145.124 Base-Backbone interact. energy: 0.317 local terms energy: -141.844930 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -461.399253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.965464 (E_RNA) where: Base-Base interactions energy: -344.268 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.610 local terms energy: -119.087910 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -470.741609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.741609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.588153 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.566 local terms energy: -113.415398 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -459.292507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.076675 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -124.734 Base-Backbone interact. energy: 1.558 local terms energy: -123.095375 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -508.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183837 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.063 local terms energy: -135.199145 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -581.563757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816786 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.128 local terms energy: -162.716622 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.331 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -566.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376573 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.010 local terms energy: -153.349662 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -51.673 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -541.540778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730028 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -150.322 Base-Backbone interact. energy: 2.059 local terms energy: -148.579881 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -38.670 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -553.066167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530779 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.003 local terms energy: -146.024769 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -514.221365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669596 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -149.167 Base-Backbone interact. energy: 4.337 local terms energy: -131.905322 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -487.988861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.299225 (E_RNA) where: Base-Base interactions energy: -350.721 where: short stacking energy: -128.105 Base-Backbone interact. energy: 0.835 local terms energy: -140.412710 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.881 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.492729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.492729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.902958 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.756 local terms energy: -122.788952 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -32.208 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -486.541498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.686745 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.623 local terms energy: -127.131905 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -32.052 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -455.988237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945041 (E_RNA) where: Base-Base interactions energy: -343.256 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.831 local terms energy: -114.519131 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -500.258414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.686214 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.040 local terms energy: -123.354056 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -573.336728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682013 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.005 local terms energy: -156.391160 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -569.864230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405419 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.002 local terms energy: -167.868592 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.370 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -567.087942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671167 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.002 local terms energy: -164.601628 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -51.872 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -525.770673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260993 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -148.902 Base-Backbone interact. energy: 1.523 local terms energy: -130.167344 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -519.142440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181297 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -142.007 Base-Backbone interact. energy: 1.631 local terms energy: -147.075457 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.695 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.897052 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.123 local terms energy: -133.744552 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -497.792357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323111 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -135.501 Base-Backbone interact. energy: 0.609 local terms energy: -133.482018 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -483.439240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.439240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783624 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.409 local terms energy: -128.218789 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -524.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484063 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.101 local terms energy: -144.596176 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -449.795137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.795137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.521572 (E_RNA) where: Base-Base interactions energy: -330.701 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.265 local terms energy: -122.556316 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.807 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -575.043178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123048 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.876 local terms energy: -160.115464 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -567.565908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730524 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.129 local terms energy: -159.258383 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.687 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: 173 Temperature: 1.000000 Total energy: -559.718217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.886977 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.000 local terms energy: -160.457110 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -508.601187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676510 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.135 local terms energy: -128.973730 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -40.363 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: 173 Temperature: 1.100000 Total energy: -512.406011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.406011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943142 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.579 local terms energy: -138.751219 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -501.112924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510439 (E_RNA) where: Base-Base interactions energy: -367.258 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.785 local terms energy: -135.825500 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -485.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032489 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.967 local terms energy: -138.292533 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -35.882 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.767633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.767633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035829 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.243 local terms energy: -134.870778 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.407 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -480.542414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.542414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317928 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -133.209 Base-Backbone interact. energy: 0.470 local terms energy: -125.666708 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -449.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163174 (E_RNA) where: Base-Base interactions energy: -325.325 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.216 local terms energy: -126.622247 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -573.834713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928808 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.008 local terms energy: -161.687111 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -568.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982675 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.014 local terms energy: -157.643459 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -562.674882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009296 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.003 local terms energy: -149.268261 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.964 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: 174 Temperature: 1.050000 Total energy: -526.774649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282637 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.765 local terms energy: -142.913771 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -516.485239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613018 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -132.168 Base-Backbone interact. energy: 0.092 local terms energy: -143.919677 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -491.372001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.372001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835178 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -138.854 Base-Backbone interact. energy: 0.009 local terms energy: -137.348896 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -531.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374400 (E_RNA) where: Base-Base interactions energy: -386.142 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.016 local terms energy: -146.216736 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -46.438 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -493.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644254 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.498 local terms energy: -124.073803 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -463.263764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.879989 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.663 local terms energy: -121.718002 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -443.218449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.218449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.720271 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -126.534 Base-Backbone interact. energy: 5.132 local terms energy: -117.402302 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -567.476016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562370 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.182 local terms energy: -156.860227 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -564.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844492 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.004 local terms energy: -155.360150 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -550.981157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227822 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.135 local terms energy: -150.489887 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -530.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852963 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -152.789 Base-Backbone interact. energy: 0.898 local terms energy: -139.780658 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.428 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -494.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107256 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.329 local terms energy: -133.549119 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -537.650188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164764 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -152.103 Base-Backbone interact. energy: 2.482 local terms energy: -141.779293 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -482.897688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.897688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586312 (E_RNA) where: Base-Base interactions energy: -355.109 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.630 local terms energy: -129.575875 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -456.972653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.972653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126658 (E_RNA) where: Base-Base interactions energy: -338.266 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.635 local terms energy: -123.225926 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.527 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -457.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.398056 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.832 local terms energy: -114.676886 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -32.100 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -444.158324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.158324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928057 (E_RNA) where: Base-Base interactions energy: -327.126 where: short stacking energy: -126.735 Base-Backbone interact. energy: 1.606 local terms energy: -124.716443 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -586.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675723 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.124 local terms energy: -161.451191 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -568.488608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710282 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.003 local terms energy: -161.193592 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -564.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376549 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.216 local terms energy: -158.388280 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -531.096691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892022 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -153.468 Base-Backbone interact. energy: 2.109 local terms energy: -141.549308 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -38.960 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: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -534.186957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.329711 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -162.089 Base-Backbone interact. energy: 0.554 local terms energy: -133.290930 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -43.909 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: 176 Temperature: 1.150000 Total energy: -491.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.665286 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -125.516 Base-Backbone interact. energy: 0.040 local terms energy: -138.080679 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -485.401064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.401064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669543 (E_RNA) where: Base-Base interactions energy: -349.154 where: short stacking energy: -133.809 Base-Backbone interact. energy: 0.343 local terms energy: -137.858141 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -462.477174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.477174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108571 (E_RNA) where: Base-Base interactions energy: -332.761 where: short stacking energy: -130.812 Base-Backbone interact. energy: 0.371 local terms energy: -133.718713 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -444.526687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.526687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991282 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.399 local terms energy: -110.180289 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 2.465 (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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -457.786662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.786662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.721544 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -129.271 Base-Backbone interact. energy: -1.034 local terms energy: -108.559942 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -32.573 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -572.677518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807753 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.003 local terms energy: -157.271211 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.336 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -564.999430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225219 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.006 local terms energy: -159.172643 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -559.466867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167596 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.011 local terms energy: -150.664952 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.714 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: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -544.178139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.178139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363710 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.064 local terms energy: -146.786574 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -530.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711202 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -154.734 Base-Backbone interact. energy: 5.071 local terms energy: -142.535613 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -496.545375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.623730 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -142.703 Base-Backbone interact. energy: -2.069 local terms energy: -129.825820 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -493.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474387 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.122 local terms energy: -147.743994 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -465.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.048889 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.163 local terms energy: -127.255933 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -31.193 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -438.351928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.893047 (E_RNA) where: Base-Base interactions energy: -324.513 where: short stacking energy: -108.528 Base-Backbone interact. energy: -1.030 local terms energy: -114.349873 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -460.044979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.377331 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -122.975 Base-Backbone interact. energy: 1.230 local terms energy: -115.056880 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -576.258075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342913 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.002 local terms energy: -165.202218 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -575.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385361 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.771519 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -562.151659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237314 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.004 local terms energy: -158.678996 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.696 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: 178 Temperature: 1.050000 Total energy: -541.476738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804763 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.003 local terms energy: -145.685760 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -516.348735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137833 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -144.689 Base-Backbone interact. energy: 1.915 local terms energy: -148.225378 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -493.662425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107524 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -134.667 Base-Backbone interact. energy: 2.373 local terms energy: -134.947655 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -502.147128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.270819 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -146.027 Base-Backbone interact. energy: -1.318 local terms energy: -129.125404 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.632 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -455.734596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304511 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.425 local terms energy: -121.718130 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -474.813533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.813533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.752998 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.112 local terms energy: -132.960771 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -432.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.753842 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.066 local terms energy: -119.892428 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -582.236819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392660 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -169.758958 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.798 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -568.547450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658789 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.004 local terms energy: -152.773746 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -45.809 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -567.039735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405003 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.001 local terms energy: -155.089083 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -534.799719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437997 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -146.249 Base-Backbone interact. energy: -1.397 local terms energy: -136.519836 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -546.114377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628045 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.217 local terms energy: -149.850828 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.951 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -512.861158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433503 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.099 local terms energy: -141.485019 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -490.944183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.109497 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -129.832 Base-Backbone interact. energy: 0.970 local terms energy: -132.123866 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.415 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -507.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552194 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.208 local terms energy: -138.710888 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -446.509809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245725 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -122.580 Base-Backbone interact. energy: 1.696 local terms energy: -129.409810 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -412.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.383820 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -118.402 Base-Backbone interact. energy: 3.092 local terms energy: -126.174434 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 11.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -570.506340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664434 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.002 local terms energy: -159.434761 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.738 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: 180 Temperature: 0.950000 Total energy: -575.994934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109579 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.574 local terms energy: -161.089276 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.501 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -567.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715501 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.159 local terms energy: -159.723816 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -521.827449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564585 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -146.112 Base-Backbone interact. energy: -1.361 local terms energy: -136.187495 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -541.048811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250730 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.095 local terms energy: -145.822334 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -492.347899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116647 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -142.315 Base-Backbone interact. energy: -1.031 local terms energy: -127.622525 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -496.902808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296817 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -134.486 Base-Backbone interact. energy: 2.931 local terms energy: -125.780246 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -473.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897226 (E_RNA) where: Base-Base interactions energy: -352.084 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.837 local terms energy: -127.975452 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -453.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.054242 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.219 local terms energy: -121.048028 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -418.146421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.146421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.465844 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -112.694 Base-Backbone interact. energy: 0.963 local terms energy: -116.934858 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -577.700221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928364 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -167.713319 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.305 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -578.870841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031499 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.007 local terms energy: -168.778525 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.917 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -568.081153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356140 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -154.785040 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -47.976 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -547.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472693 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.008 local terms energy: -156.834606 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -527.143374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.143374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.493208 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.806 local terms energy: -143.439762 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -488.390455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.064334 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -140.060 Base-Backbone interact. energy: 0.495 local terms energy: -120.855680 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.571697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060003 (E_RNA) where: Base-Base interactions energy: -363.997 where: short stacking energy: -134.438 Base-Backbone interact. energy: 0.393 local terms energy: -128.077233 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -480.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094186 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.254 local terms energy: -127.490144 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -451.946780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.946780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772409 (E_RNA) where: Base-Base interactions energy: -335.610 where: short stacking energy: -114.829 Base-Backbone interact. energy: 0.245 local terms energy: -119.407146 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 2.826 (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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -398.005447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.005447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853552 (E_RNA) where: Base-Base interactions energy: -304.976 where: short stacking energy: -105.614 Base-Backbone interact. energy: 2.661 local terms energy: -100.538584 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 4.848 (S_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: -576.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693798 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.597 local terms energy: -160.967902 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.680 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -557.593019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225755 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.641 local terms energy: -154.325575 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -45.686 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -561.555311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838218 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.002 local terms energy: -155.673177 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.032 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -554.576339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197110 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.098 local terms energy: -155.110481 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -501.237020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481563 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -137.343 Base-Backbone interact. energy: -2.489 local terms energy: -139.049025 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -504.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716596 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.173 local terms energy: -138.084384 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -497.199966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.574414 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -143.574 Base-Backbone interact. energy: 1.672 local terms energy: -129.807838 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -463.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.951072 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.538 local terms energy: -124.745617 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 2.938 (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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -403.200756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.200756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780075 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -106.668 Base-Backbone interact. energy: 2.151 local terms energy: -119.810118 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 11.579 (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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -440.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.230867 (E_RNA) where: Base-Base interactions energy: -314.928 where: short stacking energy: -110.770 Base-Backbone interact. energy: 0.830 local terms energy: -128.133180 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -580.379622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550283 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.037 local terms energy: -161.589593 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.010 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: 183 Temperature: 0.950000 Total energy: -558.260072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.260072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344071 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.023 local terms energy: -151.011447 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.295 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: 183 Temperature: 1.000000 Total energy: -565.481039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828724 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.008 local terms energy: -156.070280 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -557.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315175 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.007 local terms energy: -148.766416 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -524.856872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423738 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.459 local terms energy: -136.329638 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.354 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -504.722803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188278 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.530 local terms energy: -131.235721 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -503.902458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755800 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.982 local terms energy: -135.094371 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -467.819835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986659 (E_RNA) where: Base-Base interactions energy: -339.156 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.894 local terms energy: -128.936247 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -416.043961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.043961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622685 (E_RNA) where: Base-Base interactions energy: -307.109 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.251 local terms energy: -113.262364 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -438.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978458 (E_RNA) where: Base-Base interactions energy: -326.877 where: short stacking energy: -125.334 Base-Backbone interact. energy: 0.497 local terms energy: -114.598247 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -577.463805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597649 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.002 local terms energy: -169.758999 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.586 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -568.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607788 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.000 local terms energy: -162.479480 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -569.045351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180442 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -154.932380 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -550.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.358679 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.242 local terms energy: -159.667633 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -527.918690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862318 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -147.435 Base-Backbone interact. energy: 3.456 local terms energy: -141.888868 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -39.149 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -491.694044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.694044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108109 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -133.241 Base-Backbone interact. energy: 0.466 local terms energy: -125.515543 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -490.048719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.707925 (E_RNA) where: Base-Base interactions energy: -349.909 where: short stacking energy: -130.844 Base-Backbone interact. energy: -1.567 local terms energy: -139.231056 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -494.478174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426337 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.082 local terms energy: -132.628509 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -450.807473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198738 (E_RNA) where: Base-Base interactions energy: -327.140 where: short stacking energy: -121.717 Base-Backbone interact. energy: 1.148 local terms energy: -127.206196 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.996 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -420.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.423490 (E_RNA) where: Base-Base interactions energy: -305.616 where: short stacking energy: -111.564 Base-Backbone interact. energy: 5.492 local terms energy: -124.298542 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -26.418 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -582.290305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566498 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.374 local terms energy: -167.206533 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -565.834405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066779 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.005 local terms energy: -162.109024 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -557.293883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695808 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.646537 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.363 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -557.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.545738 (E_RNA) where: Base-Base interactions energy: -403.639 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -155.620470 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -501.672834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496697 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.302 local terms energy: -130.262863 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -491.731860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039135 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.626 local terms energy: -135.266785 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.510127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.848269 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.554 local terms energy: -150.035920 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -38.033 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: 185 Temperature: 1.250000 Total energy: -486.243069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254858 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.152 local terms energy: -136.572921 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -479.800153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.800153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357524 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -132.584 Base-Backbone interact. energy: -1.442 local terms energy: -125.989411 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -411.709382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662982 (E_RNA) where: Base-Base interactions energy: -299.315 where: short stacking energy: -103.912 Base-Backbone interact. energy: -0.310 local terms energy: -118.037554 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -588.480598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653561 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.000 local terms energy: -168.742297 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -564.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274771 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.010 local terms energy: -154.685389 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.010 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: 186 Temperature: 1.000000 Total energy: -559.106392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232043 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.006 local terms energy: -155.611786 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -559.130772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552469 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.135 local terms energy: -151.839949 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -503.600227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.600227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171058 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -135.461 Base-Backbone interact. energy: 0.636 local terms energy: -139.456710 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -503.127348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.127348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.923091 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -140.514 Base-Backbone interact. energy: -1.990 local terms energy: -143.588048 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -519.959418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469066 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.100 local terms energy: -141.125800 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.556 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -473.983289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.983289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.228680 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.384 local terms energy: -111.023741 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -419.256032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.256032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.922649 (E_RNA) where: Base-Base interactions energy: -302.502 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.517 local terms energy: -117.904272 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -23.502 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -459.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.942187 (E_RNA) where: Base-Base interactions energy: -340.681 where: short stacking energy: -125.942 Base-Backbone interact. energy: -1.851 local terms energy: -117.409893 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -36.784 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -577.902404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000840 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.001 local terms energy: -171.245162 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -50.916 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: 187 Temperature: 0.950000 Total energy: -571.437490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738103 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.285 local terms energy: -154.627600 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -560.799246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913161 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.004 local terms energy: -159.636412 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.624 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -561.382338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708783 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.005 local terms energy: -153.244413 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -492.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246634 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.179 local terms energy: -128.627119 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -512.088816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490851 (E_RNA) where: Base-Base interactions energy: -369.465 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.260 local terms energy: -143.765663 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.603 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -484.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220982 (E_RNA) where: Base-Base interactions energy: -348.124 where: short stacking energy: -136.843 Base-Backbone interact. energy: -1.373 local terms energy: -136.723853 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.080 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -470.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.671039 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.280 local terms energy: -131.226084 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -398.374667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.073823 (E_RNA) where: Base-Base interactions energy: -304.270 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.723 local terms energy: -97.080923 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -462.770444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.834169 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.925 local terms energy: -113.579438 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -576.960230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320527 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.001 local terms energy: -164.499868 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.619 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -560.987081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156309 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.456 local terms energy: -155.786808 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.717 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.604251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044493 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.167 local terms energy: -156.768582 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.681477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015807 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.003 local terms energy: -159.017520 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.289 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: 188 Temperature: 1.100000 Total energy: -518.070105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.055656 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.904 local terms energy: -145.992285 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.064 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -499.095696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717133 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.314 local terms energy: -134.521394 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -477.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.599318 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.979 local terms energy: -127.548106 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -470.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.730133 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -126.300 Base-Backbone interact. energy: 2.053 local terms energy: -121.673990 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -473.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.609389 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.168 local terms energy: -121.099910 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -382.715393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.715393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688340 (E_RNA) where: Base-Base interactions energy: -285.982 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.019 local terms energy: -103.687324 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. 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: -578.778107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044306 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.000 local terms energy: -162.990045 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -556.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367079 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -153.383 Base-Backbone interact. energy: 0.242 local terms energy: -152.206550 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -564.006088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054985 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.752 local terms energy: -158.297152 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -551.853055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636245 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.050 local terms energy: -153.080289 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.017 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -517.708622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466566 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -137.917 Base-Backbone interact. energy: -1.659 local terms energy: -134.995934 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -488.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.807779 (E_RNA) where: Base-Base interactions energy: -363.450 where: short stacking energy: -136.036 Base-Backbone interact. energy: -1.173 local terms energy: -124.184830 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.215 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: 189 Temperature: 1.200000 Total energy: -476.821087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.544259 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -135.806 Base-Backbone interact. energy: 0.410 local terms energy: -128.301240 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -38.076 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -473.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.354866 (E_RNA) where: Base-Base interactions energy: -348.448 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.067 local terms energy: -126.972010 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -453.189240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655528 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -122.565 Base-Backbone interact. energy: 1.227 local terms energy: -126.276606 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 5.466 (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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -388.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.002759 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.165 local terms energy: -104.164822 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -580.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666024 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.010 local terms energy: -162.774643 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -572.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524131 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.305 local terms energy: -152.975888 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -562.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947886 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.000 local terms energy: -158.462550 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.118 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.133183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521371 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.006 local terms energy: -154.926578 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -46.071 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -490.647628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.202085 (E_RNA) where: Base-Base interactions energy: -349.802 where: short stacking energy: -127.209 Base-Backbone interact. energy: 0.211 local terms energy: -141.611554 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.919 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -498.093135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478139 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -131.660 Base-Backbone interact. energy: 1.766 local terms energy: -130.488706 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -29.544 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -486.368610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875996 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -132.897 Base-Backbone interact. energy: 0.359 local terms energy: -125.366699 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -29.178 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -448.720517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.720517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.427032 (E_RNA) where: Base-Base interactions energy: -325.735 where: short stacking energy: -117.078 Base-Backbone interact. energy: 1.160 local terms energy: -124.851971 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -453.556310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513144 (E_RNA) where: Base-Base interactions energy: -335.100 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.579 local terms energy: -120.833954 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -367.091854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880029 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.333 local terms energy: -103.154108 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -573.798261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898591 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.577 local terms energy: -165.932834 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.100 (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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -575.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687171 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.301719 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.639 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: 191 Temperature: 1.000000 Total energy: -560.251104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455074 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.003 local terms energy: -156.315868 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -553.354089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480774 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.003 local terms energy: -143.348028 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -501.983295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.983295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558733 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -139.297 Base-Backbone interact. energy: 1.008 local terms energy: -135.533743 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -487.196205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513844 (E_RNA) where: Base-Base interactions energy: -366.324 where: short stacking energy: -139.015 Base-Backbone interact. energy: 2.385 local terms energy: -123.575419 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -493.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.327787 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -138.360 Base-Backbone interact. energy: 1.168 local terms energy: -123.728647 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -475.625846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745314 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.096 local terms energy: -126.257075 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.798 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -454.899084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.017152 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -126.286 Base-Backbone interact. energy: -0.466 local terms energy: -119.363541 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -363.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767351 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -99.109 Base-Backbone interact. energy: -1.014 local terms energy: -94.913249 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -584.606261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642450 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.009 local terms energy: -168.604850 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.582 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -572.128842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266772 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.213 local terms energy: -159.961828 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -46.589 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -565.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046160 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.004 local terms energy: -168.793249 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -559.636731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835452 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.003 local terms energy: -160.647990 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -503.746217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274914 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -134.746 Base-Backbone interact. energy: 1.333 local terms energy: -135.317049 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -33.766 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -497.652290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.868975 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -144.479 Base-Backbone interact. energy: 0.412 local terms energy: -128.485617 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -34.461 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -491.301411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.301411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.106912 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.539 local terms energy: -126.921424 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -473.002331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.002331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477263 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -124.022 Base-Backbone interact. energy: -1.353 local terms energy: -130.442133 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -453.664045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.664045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.785130 (E_RNA) where: Base-Base interactions energy: -332.367 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.179 local terms energy: -125.284520 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -353.822264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.822264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.369504 (E_RNA) where: Base-Base interactions energy: -253.282 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.778 local terms energy: -110.309562 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -588.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422147 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.044 local terms energy: -159.981109 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.232596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644850 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.783122 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.412 (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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -557.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683933 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.001 local terms energy: -149.621496 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.457 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -552.869156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.869156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147365 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.626 local terms energy: -157.922912 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.887 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -503.855756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.081505 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.141 local terms energy: -135.275086 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -481.315698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280085 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.167 local terms energy: -132.544995 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -498.613189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.613189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423772 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -132.724 Base-Backbone interact. energy: 2.413 local terms energy: -125.500690 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -36.727 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -480.214832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745997 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.087 local terms energy: -130.692148 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -458.176920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.865737 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -125.044 Base-Backbone interact. energy: 3.434 local terms energy: -127.395534 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -358.867409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.867409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.849676 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -93.612 Base-Backbone interact. energy: 0.804 local terms energy: -104.743158 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -581.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950647 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.020 local terms energy: -162.528410 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -585.020459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188219 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.413 local terms energy: -175.166176 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.699 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -565.792515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311811 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.096 local terms energy: -158.128667 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.627 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -553.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891661 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.005 local terms energy: -154.407950 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -510.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857675 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -143.141 Base-Backbone interact. energy: 0.200 local terms energy: -136.093985 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -472.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.107451 (E_RNA) where: Base-Base interactions energy: -343.662 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.855 local terms energy: -132.590949 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -490.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842658 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.541 local terms energy: -136.807013 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -480.371299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087939 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -130.235 Base-Backbone interact. energy: 2.694 local terms energy: -132.852398 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.555 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -459.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658680 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -130.759 Base-Backbone interact. energy: -1.215 local terms energy: -113.053378 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -33.970 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -344.618113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030481 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.529 local terms energy: -97.618466 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -576.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154057 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.001 local terms energy: -157.613376 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -566.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025102 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.163 local terms energy: -160.085868 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.671 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -566.720951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856692 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.064 local terms energy: -151.425709 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.721 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -548.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339191 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.003 local terms energy: -152.208448 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.029 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -523.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795233 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -142.860 Base-Backbone interact. energy: -1.172 local terms energy: -139.898590 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.895 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -486.152245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999506 (E_RNA) where: Base-Base interactions energy: -351.107 where: short stacking energy: -135.326 Base-Backbone interact. energy: 0.672 local terms energy: -140.563956 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -479.866178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.866178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.039186 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.457 local terms energy: -127.224261 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.686 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -475.860771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.860771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182870 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -128.320 Base-Backbone interact. energy: -1.055 local terms energy: -117.304298 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.177 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -481.274511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226790 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -132.397 Base-Backbone interact. energy: -1.837 local terms energy: -118.893014 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -326.564942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.564942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.627886 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -82.810 Base-Backbone interact. energy: 0.868 local terms energy: -95.233382 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -585.376730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547006 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.002 local terms energy: -167.378288 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865491 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.042 local terms energy: -158.428175 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -554.501787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089668 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.074 local terms energy: -149.437684 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.519 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -565.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731438 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.058 local terms energy: -154.996845 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -531.340012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.635975 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -145.255 Base-Backbone interact. energy: 1.462 local terms energy: -143.078684 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -38.006 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -498.826814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.826814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.229342 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -138.785 Base-Backbone interact. energy: 1.038 local terms energy: -141.928527 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -40.038 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -482.464126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.398094 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.576 local terms energy: -121.979912 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -34.612 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -461.104989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.104989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938524 (E_RNA) where: Base-Base interactions energy: -347.886 where: short stacking energy: -136.007 Base-Backbone interact. energy: -1.159 local terms energy: -114.893103 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -465.148287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907576 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -130.001 Base-Backbone interact. energy: 0.336 local terms energy: -120.024764 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.829 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -358.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953827 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -88.699 Base-Backbone interact. energy: 1.353 local terms energy: -119.950762 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -575.230398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268706 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.043 local terms energy: -161.368130 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.002149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751439 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.003 local terms energy: -160.725284 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -561.282760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368673 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.012 local terms energy: -148.849831 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.406 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: 197 Temperature: 1.050000 Total energy: -571.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353858 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.159 local terms energy: -170.001037 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -523.966638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772418 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -147.950 Base-Backbone interact. energy: 1.509 local terms energy: -134.863344 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -506.407960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.407960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.586942 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.749 local terms energy: -143.085143 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.179 (S_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: 197 Temperature: 1.200000 Total energy: -483.465807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.465807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562783 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -134.685 Base-Backbone interact. energy: 3.543 local terms energy: -137.880974 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -465.028119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.774838 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.584 local terms energy: -131.054968 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 5.747 (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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -468.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.602302 (E_RNA) where: Base-Base interactions energy: -338.138 where: short stacking energy: -129.195 Base-Backbone interact. energy: 1.185 local terms energy: -132.649168 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -339.913680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.393104 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -91.241 Base-Backbone interact. energy: 3.110 local terms energy: -103.581417 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -577.546868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771690 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.003 local terms energy: -169.204077 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -574.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.845677 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.228 local terms energy: -162.371001 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.583 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -563.670320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157341 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.013 local terms energy: -157.886824 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -556.750119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913085 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.000 local terms energy: -153.122766 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -516.209504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894434 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -135.884 Base-Backbone interact. energy: -1.202 local terms energy: -151.373249 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -39.870 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -506.607888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030222 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -144.026 Base-Backbone interact. energy: -1.364 local terms energy: -121.074189 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -498.732631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599299 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.746 local terms energy: -142.590479 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -446.483765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.136421 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -119.129 Base-Backbone interact. energy: -3.478 local terms energy: -133.246255 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.837 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -462.379991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.379991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338368 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -126.192 Base-Backbone interact. energy: 0.632 local terms energy: -113.177255 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -343.213923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.213923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.027835 (E_RNA) where: Base-Base interactions energy: -244.497 where: short stacking energy: -88.894 Base-Backbone interact. energy: 1.521 local terms energy: -108.051824 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -582.766014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843517 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.002 local terms energy: -164.737268 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -567.713090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035986 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.275 local terms energy: -162.445949 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.334 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -568.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327964 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.000 local terms energy: -161.441126 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -557.109955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661093 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.838610 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -510.494215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675253 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.410 local terms energy: -142.410517 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.932 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: 199 Temperature: 1.150000 Total energy: -518.436288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879005 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -137.594 Base-Backbone interact. energy: 0.127 local terms energy: -141.337826 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.245 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -493.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922725 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -127.175 Base-Backbone interact. energy: 2.990 local terms energy: -140.291037 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -484.863039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.863039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.727556 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -140.450 Base-Backbone interact. energy: 2.652 local terms energy: -115.841555 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -459.170121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.109766 (E_RNA) where: Base-Base interactions energy: -336.445 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.484 local terms energy: -124.181108 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 1.940 (S_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: 199 Temperature: 1.350000 Total energy: -331.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327340 (E_RNA) where: Base-Base interactions energy: -237.491 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.271 local terms energy: -103.564987 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -578.925047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285579 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.281 local terms energy: -171.685784 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.838 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -583.348376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565797 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.000 local terms energy: -169.108280 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -568.576995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844938 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.157 local terms energy: -162.506511 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -543.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438370 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.003 local terms energy: -143.051644 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -43.387 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -503.032041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325541 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -142.811 Base-Backbone interact. energy: 0.116 local terms energy: -122.313052 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -33.623 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -500.478838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.478838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.734070 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.528 local terms energy: -129.353341 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -487.976444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558575 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.189 local terms energy: -134.926592 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 1.582 (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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -481.607351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.266289 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -133.007 Base-Backbone interact. energy: 0.067 local terms energy: -123.774799 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -468.087150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.087150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228666 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -132.683 Base-Backbone interact. energy: -1.562 local terms energy: -133.269937 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -327.061013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202666 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.117 local terms energy: -96.592276 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -582.508180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681442 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.158 local terms energy: -163.137939 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -576.353579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497552 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -163.741995 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.140 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: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -572.003603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215178 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -159.777430 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -552.458880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671017 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.402308 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -505.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402977 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -137.203 Base-Backbone interact. energy: -1.318 local terms energy: -129.678747 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -514.971162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212564 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -140.062 Base-Backbone interact. energy: 2.638 local terms energy: -140.641472 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -470.585254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.585254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.880572 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -122.837 Base-Backbone interact. energy: 2.697 local terms energy: -124.256718 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.001 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: 201 Temperature: 1.250000 Total energy: -484.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433138 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -125.881 Base-Backbone interact. energy: 0.002 local terms energy: -138.216643 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -469.296133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193708 (E_RNA) where: Base-Base interactions energy: -340.795 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.865 local terms energy: -128.534187 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -330.369669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.369669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.458736 (E_RNA) where: Base-Base interactions energy: -251.307 where: short stacking energy: -95.228 Base-Backbone interact. energy: -1.345 local terms energy: -89.806889 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -570.928659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.039324 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.042 local terms energy: -159.131511 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -584.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139224 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.005 local terms energy: -167.703792 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -46.899 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -557.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303094 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.804 local terms energy: -156.818888 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.491 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -545.935485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181335 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.002 local terms energy: -147.231583 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.856 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -513.913767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.913767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661092 (E_RNA) where: Base-Base interactions energy: -375.955 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.722 local terms energy: -140.590534 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -491.736959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.736959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.319714 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -135.883 Base-Backbone interact. energy: 4.095 local terms energy: -136.553950 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.790 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -499.573489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.573489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995085 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.733 local terms energy: -130.010125 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -481.128172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918951 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -136.692 Base-Backbone interact. energy: 1.339 local terms energy: -135.028815 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -497.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.154069 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.537 local terms energy: -126.626045 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -35.242 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -318.654727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.654727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.441777 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -95.717 Base-Backbone interact. energy: 0.121 local terms energy: -90.999575 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -582.121583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529712 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -163.469 Base-Backbone interact. energy: 0.449 local terms energy: -160.395578 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.754 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -567.823134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027379 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.423 local terms energy: -156.947027 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -566.421241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790130 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.240 local terms energy: -158.566185 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -560.037680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250266 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.313 local terms energy: -156.908251 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -511.545094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373337 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -141.122 Base-Backbone interact. energy: 5.355 local terms energy: -145.364262 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -503.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252322 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.808 local terms energy: -137.678337 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.180 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -499.377517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341483 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -134.468 Base-Backbone interact. energy: -2.122 local terms energy: -138.051403 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -488.498821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.498821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508885 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -132.185 Base-Backbone interact. energy: 1.024 local terms energy: -144.698771 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -38.641 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -477.858407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.858407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337231 (E_RNA) where: Base-Base interactions energy: -353.008 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.228 local terms energy: -125.101687 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -33.386 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -341.956385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.956385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937622 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.185 local terms energy: -109.487215 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -576.777154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173196 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.175 local terms energy: -161.980448 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.578 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -575.010448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305497 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.003 local terms energy: -168.794493 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -556.727568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019603 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.123572 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -552.346613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.585016 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.200 local terms energy: -155.763812 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -498.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198081 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -128.901 Base-Backbone interact. energy: -1.485 local terms energy: -146.824465 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -498.395064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159912 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.047 local terms energy: -130.869272 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -497.847062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.847062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380994 (E_RNA) where: Base-Base interactions energy: -364.359 where: short stacking energy: -132.477 Base-Backbone interact. energy: 3.644 local terms energy: -137.666698 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -475.754533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288163 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -135.824 Base-Backbone interact. energy: 5.502 local terms energy: -117.902931 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -468.169155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345741 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.297 local terms energy: -116.244140 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -350.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217064 (E_RNA) where: Base-Base interactions energy: -259.130 where: short stacking energy: -103.969 Base-Backbone interact. energy: 2.585 local terms energy: -102.671999 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 8.692 (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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -576.859867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060930 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.294 local terms energy: -167.667202 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -578.855284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965564 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.289 local terms energy: -160.595951 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -565.288744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479140 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.036 local terms energy: -158.874332 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -553.967719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229642 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.020 local terms energy: -144.874690 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -480.638544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698366 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -133.019 Base-Backbone interact. energy: 8.841 local terms energy: -129.609800 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -513.117056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.774508 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.726 local terms energy: -143.495400 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -468.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938158 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.752 local terms energy: -127.729559 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -467.241333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.241333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.261955 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.856 local terms energy: -121.347614 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -512.978036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256705 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -142.969 Base-Backbone interact. energy: 0.498 local terms energy: -145.385425 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.077 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -348.377281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279112 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -90.272 Base-Backbone interact. energy: 4.815 local terms energy: -107.962467 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 10.902 (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: 206 Temperature: 0.900000 Total energy: -573.300548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711865 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -169.943 Base-Backbone interact. energy: 2.042 local terms energy: -159.365939 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -575.392874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737383 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.002 local terms energy: -156.019917 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.345 (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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -555.116038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273571 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.001 local terms energy: -157.407386 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -546.303382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837498 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.675 local terms energy: -148.904358 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -517.087873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.502297 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.743 local terms energy: -141.524922 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -490.486156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359885 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -130.510 Base-Backbone interact. energy: 1.084 local terms energy: -123.753666 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.448 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -496.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.669829 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.341 local terms energy: -133.700585 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -469.154550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.154550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.770732 (E_RNA) where: Base-Base interactions energy: -354.614 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.171 local terms energy: -115.986000 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -489.921353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.518901 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -138.416 Base-Backbone interact. energy: 0.094 local terms energy: -129.920464 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.529 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -324.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732822 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.187 local terms energy: -102.860373 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -582.249820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.249820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341932 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.895787 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.642 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -582.232444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472412 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.403 local terms energy: -166.574841 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.998 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: 207 Temperature: 1.000000 Total energy: -573.996907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345639 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.005 local terms energy: -164.028373 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.349 (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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -546.495859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673826 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.136 local terms energy: -151.989681 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -483.856912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.856912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.955223 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -129.857 Base-Backbone interact. energy: 0.561 local terms energy: -128.802357 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.011 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: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -499.886585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312801 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -137.837 Base-Backbone interact. energy: 0.777 local terms energy: -141.625151 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -34.491 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -497.072694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818769 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -131.036 Base-Backbone interact. energy: 1.018 local terms energy: -138.734858 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -482.271971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.271971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.814269 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.584 local terms energy: -120.295831 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -467.852945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.852945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.787346 (E_RNA) where: Base-Base interactions energy: -354.150 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.451 local terms energy: -114.186916 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -362.600971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.999731 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.503 local terms energy: -108.092228 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -572.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472196 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.002 local terms energy: -161.031191 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -571.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041153 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.321 local terms energy: -164.558066 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -564.725451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373348 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.000 local terms energy: -164.325733 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -559.270398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.270398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650778 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.006 local terms energy: -151.114496 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -500.680236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416234 (E_RNA) where: Base-Base interactions energy: -369.608 where: short stacking energy: -137.303 Base-Backbone interact. energy: 1.271 local terms energy: -134.449692 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -474.663832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.663832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128465 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.465 local terms energy: -123.345315 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -493.620635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.175612 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.937 local terms energy: -127.710034 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -484.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403743 (E_RNA) where: Base-Base interactions energy: -358.161 where: short stacking energy: -127.085 Base-Backbone interact. energy: -1.798 local terms energy: -125.444302 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -458.665627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.698564 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -126.058 Base-Backbone interact. energy: 0.561 local terms energy: -115.506435 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -33.596 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -353.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.492407 (E_RNA) where: Base-Base interactions energy: -258.038 where: short stacking energy: -88.573 Base-Backbone interact. energy: 4.605 local terms energy: -107.060249 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 6.632 (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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -570.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038958 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.575 local terms energy: -156.806275 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -584.574365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849755 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.012 local terms energy: -168.074811 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -560.009976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410028 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.264 local terms energy: -161.746291 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.887 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -560.101157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270831 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.105 local terms energy: -156.802264 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -505.943296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370153 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.392 local terms energy: -134.351707 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.573 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: 209 Temperature: 1.150000 Total energy: -494.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.622591 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.089 local terms energy: -133.887589 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -504.285621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.285621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591879 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.804 local terms energy: -130.274502 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -453.148350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.148350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.882753 (E_RNA) where: Base-Base interactions energy: -331.653 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.235 local terms energy: -121.994923 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -463.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404828 (E_RNA) where: Base-Base interactions energy: -345.031 where: short stacking energy: -131.296 Base-Backbone interact. energy: -2.235 local terms energy: -120.138172 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -33.724 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -344.047570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.047570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146274 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -104.119 Base-Backbone interact. energy: 1.561 local terms energy: -89.341739 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -583.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499615 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.002 local terms energy: -162.318756 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.474 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -562.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713249 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.175 local terms energy: -166.490295 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -552.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464109 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.009 local terms energy: -157.628904 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -43.510 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: 210 Temperature: 1.050000 Total energy: -546.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398684 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.114 local terms energy: -156.641813 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -47.379 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -515.913221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283907 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.358 local terms energy: -138.046977 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.190 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -496.248593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807875 (E_RNA) where: Base-Base interactions energy: -366.141 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.400 local terms energy: -131.327766 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -492.337337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661030 (E_RNA) where: Base-Base interactions energy: -377.592 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.231 local terms energy: -115.560972 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -476.765913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.765913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637959 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -132.591 Base-Backbone interact. energy: 2.160 local terms energy: -124.727475 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -475.342456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323092 (E_RNA) where: Base-Base interactions energy: -352.510 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.550 local terms energy: -124.363087 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -355.280727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404333 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -79.052 Base-Backbone interact. energy: 1.953 local terms energy: -102.759180 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -583.875446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955970 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -165.133927 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -562.467955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.616908 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.016 local terms energy: -163.698998 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.418063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786139 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.353 local terms energy: -160.724064 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -551.320637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456376 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.213 local terms energy: -155.509676 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -518.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676810 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -145.367 Base-Backbone interact. energy: 0.308 local terms energy: -141.054355 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -511.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764421 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -141.773 Base-Backbone interact. energy: 2.725 local terms energy: -138.508995 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -499.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485279 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.653 local terms energy: -130.620742 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -492.944440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.549921 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.467 local terms energy: -130.277571 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -450.887502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.845136 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.863 local terms energy: -122.947043 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -373.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276395 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -101.385 Base-Backbone interact. energy: 2.316 local terms energy: -110.713555 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 5.960 (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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -573.017565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334341 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.241 local terms energy: -162.213360 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -559.277438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436554 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.004 local terms energy: -164.517255 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -568.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210162 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.289 local terms energy: -161.990777 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -556.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858766 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -152.534386 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -522.367315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105546 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -146.226 Base-Backbone interact. energy: 0.884 local terms energy: -134.796737 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -503.651611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.076925 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -134.947 Base-Backbone interact. energy: 1.322 local terms energy: -133.769845 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -475.928839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.648992 (E_RNA) where: Base-Base interactions energy: -347.849 where: short stacking energy: -136.647 Base-Backbone interact. energy: -1.163 local terms energy: -128.636692 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.720 (S_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: 212 Temperature: 1.250000 Total energy: -478.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169338 (E_RNA) where: Base-Base interactions energy: -353.588 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.241 local terms energy: -125.339699 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -35.684 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -449.243133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.243133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.576411 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -115.759 Base-Backbone interact. energy: 0.004 local terms energy: -133.484664 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -343.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.165210 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -83.949 Base-Backbone interact. energy: 1.746 local terms energy: -96.775210 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 6.840 (S_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: 213 Temperature: 0.900000 Total energy: -580.474727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842682 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.006 local terms energy: -162.322375 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.419 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -564.912087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259458 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.244 local terms energy: -152.618713 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -47.018 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -563.887634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006511 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.006 local terms energy: -156.219343 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -561.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289049 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -155.826162 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -508.692955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.962028 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.185 local terms energy: -144.620223 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -483.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509696 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.640 local terms energy: -125.620875 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.051 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -498.262225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.262225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158014 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -137.418 Base-Backbone interact. energy: -1.004 local terms energy: -128.201052 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -469.576433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.614797 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -122.884 Base-Backbone interact. energy: 4.120 local terms energy: -134.277011 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -469.963411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.963411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429434 (E_RNA) where: Base-Base interactions energy: -342.371 where: short stacking energy: -119.288 Base-Backbone interact. energy: -2.048 local terms energy: -126.010339 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -363.176301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745690 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.779 local terms energy: -107.738337 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -572.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318431 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.002 local terms energy: -151.807853 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -564.813318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204323 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.573 local terms energy: -158.707552 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.993 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -570.639497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798307 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.011 local terms energy: -165.375946 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.004 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -555.166367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767190 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.042 local terms energy: -154.378773 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -493.643655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.056398 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -134.503 Base-Backbone interact. energy: 0.189 local terms energy: -133.554464 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -30.151 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -500.219090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.219090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651361 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -139.847 Base-Backbone interact. energy: -1.407 local terms energy: -123.047506 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -475.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.374921 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.210 local terms energy: -124.096838 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -29.898 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -462.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.465262 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -122.831 Base-Backbone interact. energy: 0.228 local terms energy: -133.325251 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -470.327579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.601184 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -133.721 Base-Backbone interact. energy: 2.355 local terms energy: -112.988776 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -26.642 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -361.443424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.443424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.531038 (E_RNA) where: Base-Base interactions energy: -263.060 where: short stacking energy: -103.949 Base-Backbone interact. energy: 1.245 local terms energy: -105.715949 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -578.532130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650372 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.036 local terms energy: -162.049760 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.930 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -561.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719100 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.046 local terms energy: -155.917255 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -560.524525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689394 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.008 local terms energy: -158.926031 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -556.034159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324263 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.005 local terms energy: -151.288831 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.972 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -503.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183479 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -139.132 Base-Backbone interact. energy: -1.418 local terms energy: -140.135963 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -35.567 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -486.461594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.859549 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -142.903 Base-Backbone interact. energy: 1.461 local terms energy: -127.543508 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.371 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -498.819015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464209 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -138.689 Base-Backbone interact. energy: 1.105 local terms energy: -138.730359 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -475.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168651 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -137.339 Base-Backbone interact. energy: 2.181 local terms energy: -110.590480 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -31.691 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -451.006891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.534088 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -123.868 Base-Backbone interact. energy: -1.758 local terms energy: -120.284647 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -365.251464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.251464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.338641 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -93.015 Base-Backbone interact. energy: 4.529 local terms energy: -106.399095 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 5.087 (S_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: 216 Temperature: 0.900000 Total energy: -568.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665912 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.011 local terms energy: -160.033543 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -572.109666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263233 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.001 local terms energy: -164.701266 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -560.723573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915835 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.007 local terms energy: -155.286019 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.899 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: 216 Temperature: 1.050000 Total energy: -559.751490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.917391 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.002 local terms energy: -162.009355 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -501.299222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224254 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -134.993 Base-Backbone interact. energy: 1.491 local terms energy: -137.685091 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -501.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336496 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.646 local terms energy: -141.800804 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.750 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -511.126654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.126654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.467430 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -136.984 Base-Backbone interact. energy: 1.282 local terms energy: -133.980980 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -476.910875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.910875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531261 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -128.189 Base-Backbone interact. energy: -1.561 local terms energy: -134.303505 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -444.541399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.008229 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.075 local terms energy: -120.484145 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -334.227712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.227712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.837465 (E_RNA) where: Base-Base interactions energy: -226.027 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.571 local terms energy: -117.240401 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -576.277683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372502 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.640 local terms energy: -167.061442 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -564.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830681 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.334 local terms energy: -155.734956 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -558.730272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.124736 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -153.591140 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.665 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -550.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738845 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.580 local terms energy: -157.883140 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.413 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -500.102388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.661928 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -132.868 Base-Backbone interact. energy: 0.559 local terms energy: -136.593547 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -34.846 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -517.476770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.694266 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -140.978 Base-Backbone interact. energy: -1.663 local terms energy: -140.790929 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -37.579 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -485.645775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666741 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -144.235 Base-Backbone interact. energy: 0.919 local terms energy: -133.079723 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -459.721954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.992321 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.953 local terms energy: -124.226091 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -442.943779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.569788 (E_RNA) where: Base-Base interactions energy: -335.013 where: short stacking energy: -123.197 Base-Backbone interact. energy: 5.761 local terms energy: -121.317785 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -348.389839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.334160 (E_RNA) where: Base-Base interactions energy: -258.925 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.534 local terms energy: -99.875218 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -579.794261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193981 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.002 local terms energy: -161.322173 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.921 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -570.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178810 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.042 local terms energy: -160.564386 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -565.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706411 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.017 local terms energy: -152.334904 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -557.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677476 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.001 local terms energy: -153.350773 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.476 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -523.248699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.952364 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.409 local terms energy: -137.371461 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -501.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.741909 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.340 local terms energy: -133.152738 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.220 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -484.395560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.395560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.937608 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.494 local terms energy: -129.444837 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.220 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -472.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257922 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.598 local terms energy: -125.440647 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -461.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295864 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -130.484 Base-Backbone interact. energy: -0.474 local terms energy: -121.519271 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -349.054935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930969 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.461 local terms energy: -95.812709 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -21.594 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: 219 Temperature: 0.900000 Total energy: -581.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049098 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.127 local terms energy: -167.247549 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -575.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770145 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.292 local terms energy: -163.263433 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.268 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.387421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578583 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.856858 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -563.647604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926700 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.255 local terms energy: -152.960318 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -517.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175317 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -144.573 Base-Backbone interact. energy: 1.025 local terms energy: -135.921322 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -480.094586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.312516 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -134.259 Base-Backbone interact. energy: 0.734 local terms energy: -129.001396 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -496.467576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362016 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -139.920 Base-Backbone interact. energy: 2.398 local terms energy: -126.001990 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.842 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -486.780361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.780361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481620 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -127.801 Base-Backbone interact. energy: 0.007 local terms energy: -135.756836 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -466.038826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.869505 (E_RNA) where: Base-Base interactions energy: -333.565 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.926 local terms energy: -133.378060 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -365.494083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.764279 (E_RNA) where: Base-Base interactions energy: -273.838 where: short stacking energy: -92.104 Base-Backbone interact. energy: 2.078 local terms energy: -100.004236 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -570.529692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755792 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -157.203736 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -568.532012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455912 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.218 local terms energy: -162.110183 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.257 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -571.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354788 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -165.573685 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.356 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -544.125461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677381 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.081 local terms energy: -151.848143 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -515.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001676 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -142.915 Base-Backbone interact. energy: 0.143 local terms energy: -135.485562 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.716 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -489.056911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.056911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654427 (E_RNA) where: Base-Base interactions energy: -343.993 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.332 local terms energy: -145.329461 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -482.592981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.111802 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -125.484 Base-Backbone interact. energy: 1.914 local terms energy: -119.482931 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -34.718 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -492.947067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655606 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -139.597 Base-Backbone interact. energy: 5.967 local terms energy: -124.177211 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -35.985 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -457.950775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301090 (E_RNA) where: Base-Base interactions energy: -338.578 where: short stacking energy: -129.901 Base-Backbone interact. energy: 0.304 local terms energy: -123.026705 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -371.004596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.004596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112548 (E_RNA) where: Base-Base interactions energy: -278.036 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.450 local terms energy: -97.526473 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -564.733381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169772 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.002 local terms energy: -160.558299 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.765 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -572.921792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310125 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.280 local terms energy: -162.501038 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.324597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669261 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.021 local terms energy: -162.316222 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.009 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -560.116840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344859 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.005 local terms energy: -156.134823 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -512.165458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401994 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -141.998 Base-Backbone interact. energy: 0.334 local terms energy: -138.201772 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -484.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319046 (E_RNA) where: Base-Base interactions energy: -362.864 where: short stacking energy: -129.889 Base-Backbone interact. energy: 6.574 local terms energy: -129.029969 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.175 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -470.272514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.272514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096629 (E_RNA) where: Base-Base interactions energy: -341.884 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.164 local terms energy: -129.376821 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -496.226450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.226450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.335902 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -139.591 Base-Backbone interact. energy: 1.201 local terms energy: -136.951418 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -450.893327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.893327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511991 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -125.790 Base-Backbone interact. energy: 0.783 local terms energy: -114.339927 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 3.619 (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: 221 Temperature: 1.350000 Total energy: -362.776802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442163 (E_RNA) where: Base-Base interactions energy: -282.718 where: short stacking energy: -92.463 Base-Backbone interact. energy: 1.686 local terms energy: -84.409386 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -17.073 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -576.764681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914467 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.001 local terms energy: -161.427356 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.789 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -562.872324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951104 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.309 local terms energy: -155.155622 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -45.937 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -560.114511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451762 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -158.303 Base-Backbone interact. energy: 0.480 local terms energy: -152.391647 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -553.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154611 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.729 local terms energy: -149.819160 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -506.779854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666663 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.163 local terms energy: -135.775614 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.340 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -496.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051773 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -140.454 Base-Backbone interact. energy: 2.046 local terms energy: -132.195645 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -495.584209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076347 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.300 local terms energy: -134.736150 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -462.724791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.633960 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -130.924 Base-Backbone interact. energy: 0.836 local terms energy: -123.927518 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -457.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.475010 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -124.291 Base-Backbone interact. energy: -1.154 local terms energy: -111.499795 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -339.635996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.635996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359086 (E_RNA) where: Base-Base interactions energy: -246.604 where: short stacking energy: -79.304 Base-Backbone interact. energy: 1.991 local terms energy: -100.745285 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -581.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846864 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.002 local terms energy: -166.724558 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -52.307 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -563.430696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551088 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.080 local terms energy: -156.837835 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -553.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213689 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.627 local terms energy: -157.813565 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.583 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -562.783972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286979 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.000 local terms energy: -161.870667 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -512.832423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787172 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -142.632 Base-Backbone interact. energy: -2.368 local terms energy: -137.115424 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -515.019221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547263 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -142.157 Base-Backbone interact. energy: 0.460 local terms energy: -129.407264 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -38.934 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -504.424120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.722174 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -142.655 Base-Backbone interact. energy: 1.696 local terms energy: -136.016089 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -468.621511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.621511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.663001 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -135.490 Base-Backbone interact. energy: -1.113 local terms energy: -114.503765 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -33.533 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -470.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616326 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -139.367 Base-Backbone interact. energy: 0.628 local terms energy: -121.570122 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 2.111 (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: 223 Temperature: 1.350000 Total energy: -328.033497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.033497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.045544 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -75.286 Base-Backbone interact. energy: 1.695 local terms energy: -89.805718 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -582.187430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356878 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.000 local terms energy: -166.219318 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.682 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -568.321467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.511381 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.118 local terms energy: -155.787307 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -556.467092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542254 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.011 local terms energy: -149.814000 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -543.528961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790814 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -151.373 Base-Backbone interact. energy: 0.108 local terms energy: -153.601491 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.728 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -519.323450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.323450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863913 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -141.186 Base-Backbone interact. energy: 3.352 local terms energy: -142.832461 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -515.686805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.686805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581192 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.940 local terms energy: -140.595375 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.894 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -476.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653402 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -126.708 Base-Backbone interact. energy: -1.527 local terms energy: -131.146891 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -35.619 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -469.222622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.222622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886447 (E_RNA) where: Base-Base interactions energy: -345.882 where: short stacking energy: -132.578 Base-Backbone interact. energy: -1.186 local terms energy: -123.817939 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -466.058669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.058669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.252443 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -129.229 Base-Backbone interact. energy: -1.092 local terms energy: -124.211154 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -301.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076284 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -74.635 Base-Backbone interact. energy: 5.057 local terms energy: -98.201781 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -580.483158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661946 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.002 local terms energy: -166.401276 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -567.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080664 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.010 local terms energy: -169.161457 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -563.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497276 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.013 local terms energy: -153.917829 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -526.645336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089655 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -145.484 Base-Backbone interact. energy: 6.552 local terms energy: -141.192749 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -545.106197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432409 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.044 local terms energy: -152.493679 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -505.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656373 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -134.522 Base-Backbone interact. energy: -1.021 local terms energy: -139.752593 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -36.530 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -461.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.988632 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -130.481 Base-Backbone interact. energy: 1.693 local terms energy: -117.581832 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -472.412821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.412821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.264646 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.542 local terms energy: -135.802454 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -476.535854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.535854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.153181 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -132.161 Base-Backbone interact. energy: 14.102 local terms energy: -126.639780 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -279.335225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.335225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.025386 (E_RNA) where: Base-Base interactions energy: -187.411 where: short stacking energy: -81.214 Base-Backbone interact. energy: -2.315 local terms energy: -105.299570 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -583.589860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978762 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.305 local terms energy: -165.441740 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -570.672524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836677 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.004 local terms energy: -162.456395 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.540 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -569.806668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080111 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -160.578591 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -535.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671688 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -153.660 Base-Backbone interact. energy: 1.873 local terms energy: -150.238984 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -548.891818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019682 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.246 local terms energy: -148.802032 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -514.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.651777 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.744 local terms energy: -140.452407 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -479.656094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.320722 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -133.434 Base-Backbone interact. energy: 0.235 local terms energy: -121.869813 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -458.228926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.228926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956621 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -129.414 Base-Backbone interact. energy: 1.486 local terms energy: -125.390058 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -463.556484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.556484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303324 (E_RNA) where: Base-Base interactions energy: -336.196 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.255 local terms energy: -127.851783 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -33.622 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -301.835166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.835166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.934882 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -84.499 Base-Backbone interact. energy: -1.525 local terms energy: -91.705322 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 17.100 (S_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: 227 Temperature: 0.900000 Total energy: -587.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.153322 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.002 local terms energy: -173.098038 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -579.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076438 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.002 local terms energy: -160.796856 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -563.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812231 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -153.666150 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -565.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139548 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.787 local terms energy: -168.219922 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -515.274904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959620 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -142.171 Base-Backbone interact. energy: 1.443 local terms energy: -126.365874 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -504.152122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.529313 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -136.978 Base-Backbone interact. energy: -1.155 local terms energy: -131.361470 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -491.322885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.322885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.225405 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.160 local terms energy: -124.154831 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -497.094093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867732 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.896 local terms energy: -117.474147 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -449.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.331328 (E_RNA) where: Base-Base interactions energy: -332.970 where: short stacking energy: -125.921 Base-Backbone interact. energy: -1.703 local terms energy: -117.658610 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -320.370724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.370724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186334 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -81.969 Base-Backbone interact. energy: 1.313 local terms energy: -100.409295 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -573.496299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812609 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.003 local terms energy: -156.386396 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.750 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: 228 Temperature: 0.950000 Total energy: -570.090523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369084 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.813 local terms energy: -166.410472 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -573.395754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490038 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.244254 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -565.291973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832796 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.081 local terms energy: -159.181347 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -511.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084104 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -144.456 Base-Backbone interact. energy: -1.543 local terms energy: -129.836047 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -34.594 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -499.876882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177298 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -120.185 Base-Backbone interact. energy: -2.431 local terms energy: -144.542338 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -494.486130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.486130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.482467 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.269 local terms energy: -136.510181 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -494.415929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.830767 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -133.461 Base-Backbone interact. energy: 1.490 local terms energy: -131.533706 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -36.999 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -456.333835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.421615 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -127.811 Base-Backbone interact. energy: 0.202 local terms energy: -129.485365 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -31.563 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -357.567461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737615 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.677 local terms energy: -95.744736 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -570.577598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927270 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.001 local terms energy: -163.346392 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -579.148904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400474 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.072 local terms energy: -164.395910 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.100 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -569.401250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440062 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.042 local terms energy: -159.641370 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -569.839637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978145 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.002 local terms energy: -155.160166 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -498.053407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.823492 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.182 local terms energy: -123.868646 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -497.015968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008877 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -132.879 Base-Backbone interact. energy: -1.098 local terms energy: -131.347002 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -478.372635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311379 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -132.359 Base-Backbone interact. energy: 0.306 local terms energy: -143.520278 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -475.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700365 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -131.501 Base-Backbone interact. energy: 5.430 local terms energy: -119.229848 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -33.928 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -441.539428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.539428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.132243 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -120.782 Base-Backbone interact. energy: 1.153 local terms energy: -129.535946 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -367.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.528446 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -89.052 Base-Backbone interact. energy: 6.014 local terms energy: -112.815134 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -583.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328309 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.244 local terms energy: -162.757306 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.852 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -569.463128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846448 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.045 local terms energy: -161.831739 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -578.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807478 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.041 local terms energy: -159.056290 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.259 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -559.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232850 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.121 local terms energy: -157.386678 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -517.243257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620637 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -136.261 Base-Backbone interact. energy: 0.389 local terms energy: -148.245246 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -40.755 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -503.674773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.674773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436438 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -134.854 Base-Backbone interact. energy: -1.112 local terms energy: -143.090051 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.532114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.532114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.111842 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -138.537 Base-Backbone interact. energy: 0.500 local terms energy: -128.946589 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.580 (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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -468.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597729 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.357 local terms energy: -127.980378 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -454.977411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.144292 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.551 local terms energy: -113.147253 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -355.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.310799 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -96.414 Base-Backbone interact. energy: 1.232 local terms energy: -94.597658 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -580.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199943 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.018 local terms energy: -163.209214 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -569.990789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238695 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.240 local terms energy: -161.315789 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -562.543838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825012 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.112 local terms energy: -160.736232 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.212 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -556.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765115 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.164 local terms energy: -156.453985 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -523.928181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915934 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -138.944 Base-Backbone interact. energy: -1.396 local terms energy: -136.965247 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -514.525861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.158648 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -145.495 Base-Backbone interact. energy: 0.156 local terms energy: -135.946166 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.809 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: 231 Temperature: 1.200000 Total energy: -486.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318263 (E_RNA) where: Base-Base interactions energy: -355.706 where: short stacking energy: -126.524 Base-Backbone interact. energy: 6.614 local terms energy: -138.226349 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -459.620806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.620806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.109572 (E_RNA) where: Base-Base interactions energy: -342.371 where: short stacking energy: -128.803 Base-Backbone interact. energy: 2.887 local terms energy: -120.625476 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -473.292070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.292070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751552 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -133.329 Base-Backbone interact. energy: 4.585 local terms energy: -123.355911 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.025 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -349.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.412634 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -84.113 Base-Backbone interact. energy: 0.160 local terms energy: -93.540600 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -582.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600521 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.003 local terms energy: -159.217881 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -573.363510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598528 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.057 local terms energy: -161.816993 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -48.749 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: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -561.921378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224093 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.007 local terms energy: -146.067216 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -561.238153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366452 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.004 local terms energy: -154.799298 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -503.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275177 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -144.687 Base-Backbone interact. energy: -1.081 local terms energy: -135.659111 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -509.988875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.071017 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -147.328 Base-Backbone interact. energy: 2.978 local terms energy: -138.690719 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -40.742 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -488.191542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401634 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -131.636 Base-Backbone interact. energy: 1.904 local terms energy: -135.572869 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -32.177 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -469.932261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618124 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.075 local terms energy: -129.766945 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -487.446633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.964970 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -134.921 Base-Backbone interact. energy: 0.789 local terms energy: -123.016106 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -363.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.141539 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.527 local terms energy: -105.639807 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. 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: -581.839650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158494 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.041 local terms energy: -165.096074 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -576.051248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102200 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.041 local terms energy: -156.453000 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.111 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -563.027039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122988 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.199 local terms energy: -150.675585 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -558.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346974 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.002 local terms energy: -159.220927 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -508.794457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340198 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.707 local terms energy: -141.446300 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -35.826 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -494.644637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374829 (E_RNA) where: Base-Base interactions energy: -371.969 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.685 local terms energy: -122.720561 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -32.807 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -497.883378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.842004 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -133.845 Base-Backbone interact. energy: -1.897 local terms energy: -134.067328 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -483.077354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295551 (E_RNA) where: Base-Base interactions energy: -363.964 where: short stacking energy: -127.765 Base-Backbone interact. energy: 1.338 local terms energy: -120.711496 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -459.907398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.907398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.342425 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.066 local terms energy: -124.147114 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -35.050 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -367.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564798 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -90.295 Base-Backbone interact. energy: 1.017 local terms energy: -99.264769 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -579.734356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887662 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.405641 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.946 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -575.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979002 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.004 local terms energy: -163.752260 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.610 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -567.865941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427572 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.575 local terms energy: -162.127700 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -557.726704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781574 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.187 local terms energy: -153.920873 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -489.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.925791 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.307 local terms energy: -131.080778 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -487.460806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.460806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.911002 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -132.672 Base-Backbone interact. energy: 2.542 local terms energy: -131.366612 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559652 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -142.303 Base-Backbone interact. energy: -1.728 local terms energy: -130.803623 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -488.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.350486 (E_RNA) where: Base-Base interactions energy: -361.400 where: short stacking energy: -134.617 Base-Backbone interact. energy: 2.081 local terms energy: -130.031540 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -448.037579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.766516 (E_RNA) where: Base-Base interactions energy: -331.082 where: short stacking energy: -127.130 Base-Backbone interact. energy: 0.367 local terms energy: -120.051871 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -31.525 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -374.725337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.734716 (E_RNA) where: Base-Base interactions energy: -258.232 where: short stacking energy: -93.198 Base-Backbone interact. energy: 1.247 local terms energy: -122.749815 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -577.257550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543474 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.160 local terms energy: -160.367147 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -570.361288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650977 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.002 local terms energy: -155.757788 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -565.416976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518897 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.006 local terms energy: -158.373694 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -554.739425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912443 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.003 local terms energy: -154.226091 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -493.170654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.916071 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -129.645 Base-Backbone interact. energy: -1.556 local terms energy: -130.634560 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -32.989 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -504.516039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273897 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -141.616 Base-Backbone interact. energy: -1.086 local terms energy: -134.690687 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.481 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -492.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912673 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -132.391 Base-Backbone interact. energy: 0.152 local terms energy: -140.399879 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -487.471715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029459 (E_RNA) where: Base-Base interactions energy: -355.331 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.290 local terms energy: -133.408577 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -37.280 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -424.751000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.751000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.878767 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.064 local terms energy: -105.746329 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 4.128 (S_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: 235 Temperature: 1.350000 Total energy: -380.652273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.834931 (E_RNA) where: Base-Base interactions energy: -287.015 where: short stacking energy: -103.587 Base-Backbone interact. energy: 1.499 local terms energy: -99.319507 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -21.857 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -567.054704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185690 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.001 local terms energy: -162.711973 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568668 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.010 local terms energy: -154.702220 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -569.409921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462536 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.343 local terms energy: -161.974846 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -560.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.971238 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -156.241 Base-Backbone interact. energy: 0.879 local terms energy: -158.036039 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -510.294655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851881 (E_RNA) where: Base-Base interactions energy: -376.216 where: short stacking energy: -141.399 Base-Backbone interact. energy: -1.763 local terms energy: -133.270766 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -509.105158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.105158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976176 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.870 local terms energy: -127.103173 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -499.298985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.298985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.509728 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -137.375 Base-Backbone interact. energy: 1.840 local terms energy: -126.953236 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.076 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -485.778734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364041 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -134.788 Base-Backbone interact. energy: 0.025 local terms energy: -136.032609 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -444.833763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.833763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.540836 (E_RNA) where: Base-Base interactions energy: -319.134 where: short stacking energy: -121.614 Base-Backbone interact. energy: 1.097 local terms energy: -130.503717 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -30.377 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -377.289624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.289624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.809943 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.535 local terms energy: -112.105659 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -577.765003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193876 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.341 local terms energy: -159.078795 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.407 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: 237 Temperature: 0.950000 Total energy: -571.014070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151888 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.587758 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -560.222544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318333 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.003 local terms energy: -150.908490 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -555.948421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351829 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.280 local terms energy: -151.153554 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -45.691 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -519.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.423091 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -142.073 Base-Backbone interact. energy: 2.085 local terms energy: -151.949274 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -503.159072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.482270 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -142.445 Base-Backbone interact. energy: 3.107 local terms energy: -133.458951 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -506.081468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.081468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801729 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -141.717 Base-Backbone interact. energy: 1.173 local terms energy: -129.156486 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -446.711766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763527 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -127.211 Base-Backbone interact. energy: 3.766 local terms energy: -119.237466 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -29.516 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -471.900420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.900420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.198942 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.015 local terms energy: -111.857133 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -358.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.243961 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.362 local terms energy: -103.059022 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -574.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.484130 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.030 local terms energy: -159.562450 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.644 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -573.243332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554294 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.324 local terms energy: -159.350467 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -565.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339418 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -159.218752 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -559.998599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259451 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.009 local terms energy: -157.049153 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -519.477654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154672 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -138.398 Base-Backbone interact. energy: -1.442 local terms energy: -141.824309 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.533 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -507.001817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.001817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175459 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.562 local terms energy: -139.801147 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -484.645197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.834500 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -121.918 Base-Backbone interact. energy: 3.801 local terms energy: -145.162704 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -33.361 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -470.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.068885 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -128.160 Base-Backbone interact. energy: 2.172 local terms energy: -127.406506 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -496.162974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282680 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.065 local terms energy: -132.919250 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -348.104636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.104636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.511223 (E_RNA) where: Base-Base interactions energy: -252.531 where: short stacking energy: -88.720 Base-Backbone interact. energy: 4.096 local terms energy: -108.075738 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -589.980481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216470 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.009 local terms energy: -165.894652 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -567.085271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148758 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.007 local terms energy: -158.184814 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.871 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -571.812116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010119 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.217 local terms energy: -162.450367 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -559.448559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726077 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.430883 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -48.651 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -521.723815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400477 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -142.052 Base-Backbone interact. energy: 1.020 local terms energy: -137.074371 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -39.346 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -505.220626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178566 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -139.749 Base-Backbone interact. energy: 0.317 local terms energy: -134.001248 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -486.698200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.918636 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -136.648 Base-Backbone interact. energy: 4.019 local terms energy: -133.477362 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -497.298581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.298581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923446 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -134.624 Base-Backbone interact. energy: 0.633 local terms energy: -138.186004 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.075 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -455.460546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.460546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.441455 (E_RNA) where: Base-Base interactions energy: -325.883 where: short stacking energy: -130.295 Base-Backbone interact. energy: -1.102 local terms energy: -131.456214 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -35.379 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -379.095405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259367 (E_RNA) where: Base-Base interactions energy: -289.663 where: short stacking energy: -114.841 Base-Backbone interact. energy: 2.493 local terms energy: -102.233188 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -580.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207659 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.305 local terms energy: -161.186387 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -574.002503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818673 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.284 local terms energy: -167.162471 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -572.175028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316250 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.007 local terms energy: -167.000351 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -555.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648600 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.006 local terms energy: -149.660275 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -526.106346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.106346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232716 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.230 local terms energy: -140.098131 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -513.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083533 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -139.330 Base-Backbone interact. energy: 3.475 local terms energy: -139.951291 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -493.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482803 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.049 local terms energy: -125.837629 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -453.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719229 (E_RNA) where: Base-Base interactions energy: -329.608 where: short stacking energy: -123.872 Base-Backbone interact. energy: 0.421 local terms energy: -126.531796 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -442.999456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.999456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.189502 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -126.393 Base-Backbone interact. energy: 2.685 local terms energy: -123.428966 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -358.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709387 (E_RNA) where: Base-Base interactions energy: -277.130 where: short stacking energy: -100.364 Base-Backbone interact. energy: 2.144 local terms energy: -97.631184 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 11.807 (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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -580.264939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426427 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.415 local terms energy: -167.403826 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -574.336187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477821 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.002 local terms energy: -167.552334 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -563.358086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488105 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.011 local terms energy: -163.536759 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.593 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -535.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461785 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -145.197 Base-Backbone interact. energy: 0.574 local terms energy: -149.793952 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -546.928763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155989 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.003 local terms energy: -142.717891 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -502.720866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.720866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762354 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.584 local terms energy: -140.322883 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -40.175 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -506.498419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.498419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116224 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -132.991 Base-Backbone interact. energy: 1.943 local terms energy: -141.265367 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -454.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.005136 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -122.138 Base-Backbone interact. energy: -1.032 local terms energy: -131.281465 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -32.616 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -466.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.744102 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -125.208 Base-Backbone interact. energy: 0.974 local terms energy: -118.647436 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.141 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -370.507349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.712886 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -101.931 Base-Backbone interact. energy: 0.329 local terms energy: -110.336473 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -573.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987953 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.723 local terms energy: -156.266350 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -579.803508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369678 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.002 local terms energy: -171.918488 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -566.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566125 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.009 local terms energy: -158.117456 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -533.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.188870 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -145.803 Base-Backbone interact. energy: 1.259 local terms energy: -149.725499 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.395 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -548.154668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263343 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.004 local terms energy: -152.137082 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -504.329206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.329206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009319 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -135.682 Base-Backbone interact. energy: 1.285 local terms energy: -139.581735 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -481.057599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.422422 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -128.255 Base-Backbone interact. energy: -1.567 local terms energy: -119.066751 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -460.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.181625 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -127.918 Base-Backbone interact. energy: 1.218 local terms energy: -115.720748 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -459.165476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.321907 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -131.111 Base-Backbone interact. energy: 0.635 local terms energy: -129.060897 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -35.763 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -371.787572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.767543 (E_RNA) where: Base-Base interactions energy: -279.093 where: short stacking energy: -93.904 Base-Backbone interact. energy: 0.975 local terms energy: -95.680911 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -584.262603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463376 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.699 local terms energy: -167.622758 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.199 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: 243 Temperature: 0.950000 Total energy: -568.283696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375706 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.045 local terms energy: -158.680921 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -563.598835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858742 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.803 local terms energy: -160.422207 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.703 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -540.636065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727372 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.576 local terms energy: -149.696993 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.205 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -515.608843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.407076 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -143.303 Base-Backbone interact. energy: 4.829 local terms energy: -143.458121 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -502.918033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315813 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -135.260 Base-Backbone interact. energy: -1.652 local terms energy: -132.068546 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -519.925423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.396562 (E_RNA) where: Base-Base interactions energy: -368.931 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.356 local terms energy: -152.679069 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -468.939740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.939740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.945652 (E_RNA) where: Base-Base interactions energy: -345.086 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.361 local terms energy: -125.498335 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -36.006 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -459.311023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.311023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060646 (E_RNA) where: Base-Base interactions energy: -344.850 where: short stacking energy: -121.187 Base-Backbone interact. energy: 6.576 local terms energy: -121.785759 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -379.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.085098 (E_RNA) where: Base-Base interactions energy: -275.027 where: short stacking energy: -107.270 Base-Backbone interact. energy: 5.364 local terms energy: -116.422860 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -582.300570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442704 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.005 local terms energy: -169.918019 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -53.137 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -557.646748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788429 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.247 local terms energy: -161.468939 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -565.561109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799589 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.338 local terms energy: -158.122200 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -551.022132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408076 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.125 local terms energy: -159.107321 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.961 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: 244 Temperature: 1.100000 Total energy: -523.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727541 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -147.182 Base-Backbone interact. energy: 0.619 local terms energy: -138.103060 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -491.924178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.924178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818696 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -131.292 Base-Backbone interact. energy: -1.249 local terms energy: -127.243282 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -485.120060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.120060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152131 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -127.411 Base-Backbone interact. energy: 0.851 local terms energy: -131.349359 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -503.886828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549470 (E_RNA) where: Base-Base interactions energy: -380.741 where: short stacking energy: -145.904 Base-Backbone interact. energy: 2.149 local terms energy: -126.918357 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -429.144823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.144823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285123 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.144 local terms energy: -123.631288 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -370.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366895 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -103.514 Base-Backbone interact. energy: 1.574 local terms energy: -116.300704 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -580.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433439 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.007 local terms energy: -160.600145 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -570.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497929 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.217 local terms energy: -170.187415 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -50.097 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -556.596033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016597 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.001 local terms energy: -155.815584 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -550.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064275 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.004 local terms energy: -162.311062 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.763 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: 245 Temperature: 1.100000 Total energy: -507.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147706 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -137.790 Base-Backbone interact. energy: 1.564 local terms energy: -144.442647 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -484.069934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508576 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.432 local terms energy: -123.893350 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -456.741239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.824717 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.387 local terms energy: -120.579825 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -496.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.648340 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.562 local terms energy: -129.182697 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.965 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -447.233345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.233345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.353622 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -116.967 Base-Backbone interact. energy: 1.936 local terms energy: -127.476819 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -359.632988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276354 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -97.661 Base-Backbone interact. energy: 1.236 local terms energy: -103.059758 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -580.676706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776374 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.457 local terms energy: -162.855662 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.987 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: 246 Temperature: 0.950000 Total energy: -568.127263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415275 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.244 local terms energy: -157.369476 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.288 (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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -563.793409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219897 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.005 local terms energy: -166.258283 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -549.751104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.202640 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.413 local terms energy: -148.965257 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -511.899308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530078 (E_RNA) where: Base-Base interactions energy: -379.099 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.027 local terms energy: -134.197251 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -495.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.048611 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -131.516 Base-Backbone interact. energy: 1.292 local terms energy: -142.100345 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -502.799278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770064 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.357 local terms energy: -127.739497 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -464.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674313 (E_RNA) where: Base-Base interactions energy: -338.879 where: short stacking energy: -127.025 Base-Backbone interact. energy: -1.068 local terms energy: -126.727347 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -379.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.966903 (E_RNA) where: Base-Base interactions energy: -292.279 where: short stacking energy: -102.208 Base-Backbone interact. energy: 2.469 local terms energy: -95.156932 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -441.889591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.889591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.838529 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -120.373 Base-Backbone interact. energy: 0.111 local terms energy: -124.392947 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -586.743233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804130 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.003 local terms energy: -166.748862 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -567.694504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056415 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.314 local terms energy: -156.011218 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -564.375616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458989 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.045 local terms energy: -151.652933 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.083 (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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -559.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670003 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.031 local terms energy: -154.185542 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -522.962917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710833 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -148.961 Base-Backbone interact. energy: 1.087 local terms energy: -140.419287 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -495.853481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.853481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.757725 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -134.362 Base-Backbone interact. energy: -1.140 local terms energy: -140.045223 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -477.655098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.655098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903423 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -136.754 Base-Backbone interact. energy: -2.178 local terms energy: -128.722699 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -473.485422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896014 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -130.870 Base-Backbone interact. energy: 0.352 local terms energy: -127.308027 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -40.231 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -385.161467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.415792 (E_RNA) where: Base-Base interactions energy: -281.953 where: short stacking energy: -92.357 Base-Backbone interact. energy: 0.162 local terms energy: -108.623898 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 5.254 (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: 247 Temperature: 1.350000 Total energy: -423.464977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.464977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.597586 (E_RNA) where: Base-Base interactions energy: -319.767 where: short stacking energy: -110.023 Base-Backbone interact. energy: -1.146 local terms energy: -104.685250 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -586.557538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756216 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.645901 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -51.049 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: 248 Temperature: 0.950000 Total energy: -583.775370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069469 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.007 local terms energy: -168.858206 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -558.692148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907066 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.000 local terms energy: -155.208989 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.271 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -542.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438496 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.002 local terms energy: -152.878426 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -497.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181256 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -133.932 Base-Backbone interact. energy: 5.245 local terms energy: -128.552893 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -35.446 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -506.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354598 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -144.908 Base-Backbone interact. energy: 0.589 local terms energy: -125.102817 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -496.179974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.074429 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -135.498 Base-Backbone interact. energy: -1.018 local terms energy: -138.101860 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.733 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -461.325852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.325852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.472426 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.380 local terms energy: -116.781325 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -443.318868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.318868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.801740 (E_RNA) where: Base-Base interactions energy: -323.904 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.192 local terms energy: -123.705886 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -397.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.480084 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.903 local terms energy: -110.075286 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -579.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.253506 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.005 local terms energy: -163.295041 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -572.246278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935628 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.004 local terms energy: -161.527335 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -571.541339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105722 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.000 local terms energy: -161.193776 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.297 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -549.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609950 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.005 local terms energy: -153.169519 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.729 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -510.879736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922578 (E_RNA) where: Base-Base interactions energy: -381.379 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.275 local terms energy: -130.268492 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -495.632331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.632331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244747 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.353 local terms energy: -130.886333 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -38.590 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -491.646261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.316214 (E_RNA) where: Base-Base interactions energy: -348.703 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.695 local terms energy: -143.917870 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -466.224502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.224502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.423820 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -123.287 Base-Backbone interact. energy: 0.963 local terms energy: -129.826812 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -30.759 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -453.260541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.260541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.865735 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -126.895 Base-Backbone interact. energy: 0.501 local terms energy: -116.467939 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 3.605 (S_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: 249 Temperature: 1.350000 Total energy: -399.427920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.427920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912414 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -100.805 Base-Backbone interact. energy: 1.542 local terms energy: -111.824794 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -580.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478782 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.002 local terms energy: -160.312163 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -574.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274482 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.123 local terms energy: -165.334965 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -561.393169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571160 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.124 local terms energy: -156.586724 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -563.234910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461598 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -151.502300 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -501.987403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129376 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -131.914 Base-Backbone interact. energy: 2.219 local terms energy: -137.342770 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -511.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455837 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.294 local terms energy: -141.030968 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -480.020876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.560246 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -128.417 Base-Backbone interact. energy: -1.044 local terms energy: -122.815706 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -472.320528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539522 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -134.636 Base-Backbone interact. energy: -1.319 local terms energy: -133.036997 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -471.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512261 (E_RNA) where: Base-Base interactions energy: -353.766 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.460 local terms energy: -121.287076 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -392.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.773841 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -102.174 Base-Backbone interact. energy: 1.424 local terms energy: -99.005056 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -588.661004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735728 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.493019 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -570.534160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654115 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.003 local terms energy: -157.959767 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -575.261302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324057 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.593439 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -561.673428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806927 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.280 local terms energy: -156.695603 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -510.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847399 (E_RNA) where: Base-Base interactions energy: -366.701 where: short stacking energy: -142.507 Base-Backbone interact. energy: -1.247 local terms energy: -144.899410 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 2.221 (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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -503.715623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666086 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.633 local terms energy: -128.531874 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.922 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -507.057723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757047 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -137.227 Base-Backbone interact. energy: -1.471 local terms energy: -131.622513 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.266 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -474.847611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.847611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886460 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.189 local terms energy: -116.170410 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -461.930969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.528059 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.666 local terms energy: -134.724884 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 5.597 (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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -386.358052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.358052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.249851 (E_RNA) where: Base-Base interactions energy: -285.945 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.552 local terms energy: -104.753346 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -577.266138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302524 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.003 local terms energy: -165.927879 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.915 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: 252 Temperature: 0.950000 Total energy: -580.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.329459 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -163.584856 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -560.926261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.291694 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.167 local terms energy: -156.080511 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.846 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -561.394899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.499164 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.001 local terms energy: -156.495667 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -524.889415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.649523 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -151.212 Base-Backbone interact. energy: 1.144 local terms energy: -147.220885 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -43.070 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -495.165921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.165921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663861 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -133.776 Base-Backbone interact. energy: 0.568 local terms energy: -139.328362 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -494.259864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742589 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -141.606 Base-Backbone interact. energy: 0.326 local terms energy: -126.961704 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -34.549 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -479.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106235 (E_RNA) where: Base-Base interactions energy: -341.296 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.065 local terms energy: -140.874605 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 2.881 (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: 252 Temperature: 1.300000 Total energy: -476.752439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.125230 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.609 local terms energy: -120.300709 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -400.936212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.936212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.973332 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.298 local terms energy: -96.755993 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -23.595 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -576.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103340 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -160.357098 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -568.370032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438465 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.042 local terms energy: -154.270921 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -564.278328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402248 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.003 local terms energy: -156.708456 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -43.947 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: 253 Temperature: 1.050000 Total energy: -567.046584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192856 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -155.554071 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -509.282896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146766 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.254 local terms energy: -139.315046 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -522.432526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.432526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129432 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -141.526 Base-Backbone interact. energy: -1.135 local terms energy: -137.795622 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.465 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -512.126473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.126473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608341 (E_RNA) where: Base-Base interactions energy: -376.313 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.070 local terms energy: -136.225018 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -489.572461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106474 (E_RNA) where: Base-Base interactions energy: -359.372 where: short stacking energy: -139.074 Base-Backbone interact. energy: 3.441 local terms energy: -135.175788 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -37.410 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -437.802476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.802476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.423347 (E_RNA) where: Base-Base interactions energy: -321.788 where: short stacking energy: -120.578 Base-Backbone interact. energy: 0.535 local terms energy: -119.170301 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -416.327400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.327400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.298581 (E_RNA) where: Base-Base interactions energy: -312.745 where: short stacking energy: -107.776 Base-Backbone interact. energy: 0.483 local terms energy: -106.080896 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -581.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423115 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -171.728648 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -572.102872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326696 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.010 local terms energy: -162.305410 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.906 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -559.178856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265647 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.002 local terms energy: -152.027166 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -545.884625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061004 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.026 local terms energy: -151.669374 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -513.923800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860876 (E_RNA) where: Base-Base interactions energy: -367.539 where: short stacking energy: -133.224 Base-Backbone interact. energy: 1.673 local terms energy: -148.995643 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -498.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928840 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -139.154 Base-Backbone interact. energy: 2.540 local terms energy: -139.650239 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.838 (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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -476.151481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.151481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.892014 (E_RNA) where: Base-Base interactions energy: -352.580 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.955 local terms energy: -125.356937 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.333 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -457.921240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841171 (E_RNA) where: Base-Base interactions energy: -343.112 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.513 local terms energy: -118.810508 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -460.813050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.813050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320632 (E_RNA) where: Base-Base interactions energy: -334.427 where: short stacking energy: -133.058 Base-Backbone interact. energy: 3.751 local terms energy: -137.644570 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -388.300063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.300063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.339103 (E_RNA) where: Base-Base interactions energy: -288.330 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.193 local terms energy: -105.815781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -584.524929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768395 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.000 local terms energy: -169.546407 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -561.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294021 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.013 local terms energy: -168.259721 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -562.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.798778 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.298 local terms energy: -158.955707 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -564.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493893 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.800602 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -51.608 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -520.833547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.833547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350287 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -143.869 Base-Backbone interact. energy: 2.633 local terms energy: -148.498787 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -37.868 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -506.142685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441270 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.362 local terms energy: -120.026607 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -36.518 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: 255 Temperature: 1.200000 Total energy: -483.946909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692819 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -129.820 Base-Backbone interact. energy: 1.276 local terms energy: -132.208285 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -458.159764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067929 (E_RNA) where: Base-Base interactions energy: -342.160 where: short stacking energy: -127.709 Base-Backbone interact. energy: -1.337 local terms energy: -117.570691 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -456.719160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.224575 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -122.382 Base-Backbone interact. energy: -1.143 local terms energy: -123.272173 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -375.199057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.199057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.106616 (E_RNA) where: Base-Base interactions energy: -270.341 where: short stacking energy: -97.937 Base-Backbone interact. energy: 0.771 local terms energy: -108.536139 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -592.479308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947915 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.289 local terms energy: -171.403408 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -570.988170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347664 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.410501 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -568.175815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651147 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.195034 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -563.250674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406685 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.082 local terms energy: -155.539713 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -513.485651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.098054 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -143.225 Base-Backbone interact. energy: 2.258 local terms energy: -143.354243 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -495.394963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398171 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.957 local terms energy: -135.188912 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -492.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275084 (E_RNA) where: Base-Base interactions energy: -349.073 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.289 local terms energy: -143.913073 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -461.584032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.136683 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -134.509 Base-Backbone interact. energy: 0.244 local terms energy: -114.311426 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -35.155 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -469.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.787544 (E_RNA) where: Base-Base interactions energy: -341.701 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.450 local terms energy: -128.636141 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -412.255856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.295536 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -111.003 Base-Backbone interact. energy: -1.159 local terms energy: -110.753522 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -27.309 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -582.036281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090774 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.252 local terms energy: -161.849704 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -575.422344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742096 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.313 local terms energy: -164.790857 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -570.891150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.891150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081211 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.002 local terms energy: -159.139866 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -561.163753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260774 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.022 local terms energy: -157.041586 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -526.238583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.772929 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -144.509 Base-Backbone interact. energy: 0.077 local terms energy: -145.189916 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -503.256121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648525 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -147.496 Base-Backbone interact. energy: 2.954 local terms energy: -119.554756 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -34.708 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -489.609153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420842 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -129.011 Base-Backbone interact. energy: 3.425 local terms energy: -135.457603 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -35.683 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: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -468.749822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.179402 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -124.990 Base-Backbone interact. energy: 0.975 local terms energy: -129.509657 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -433.334099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.334099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.381707 (E_RNA) where: Base-Base interactions energy: -312.155 where: short stacking energy: -111.207 Base-Backbone interact. energy: 0.678 local terms energy: -124.904363 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -395.837581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.837581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941417 (E_RNA) where: Base-Base interactions energy: -297.017 where: short stacking energy: -106.761 Base-Backbone interact. energy: 1.992 local terms energy: -103.916725 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -577.972989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286623 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.444 local terms energy: -155.608141 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -574.578744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906369 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.303 local terms energy: -161.471747 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.701 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: 258 Temperature: 1.000000 Total energy: -564.944750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211013 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.594 local terms energy: -157.440433 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.375 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -558.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407259 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.006 local terms energy: -157.266877 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -45.320 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -522.061293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641003 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.165 local terms energy: -139.476070 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -497.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244785 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -137.099 Base-Backbone interact. energy: 0.704 local terms energy: -131.398603 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -497.425502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.019900 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -131.989 Base-Backbone interact. energy: -1.031 local terms energy: -129.704147 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -34.866 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -473.420770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.504977 (E_RNA) where: Base-Base interactions energy: -354.350 where: short stacking energy: -134.673 Base-Backbone interact. energy: -1.129 local terms energy: -119.201597 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -470.173205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.173205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.165756 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -132.728 Base-Backbone interact. energy: 0.375 local terms energy: -129.300510 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -354.300019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145883 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -84.350 Base-Backbone interact. energy: 2.149 local terms energy: -102.347588 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -14.836 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -582.048541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807926 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.003 local terms energy: -171.324124 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.759 (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: 259 Temperature: 0.950000 Total energy: -573.769548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.769548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019014 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.085068 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -558.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595630 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.004 local terms energy: -154.964058 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -517.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541578 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.218 local terms energy: -137.671943 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -541.788080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124601 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.003 local terms energy: -151.070450 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -493.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.721906 (E_RNA) where: Base-Base interactions energy: -353.586 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.895 local terms energy: -141.392612 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -477.105770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506276 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.080 local terms energy: -138.862114 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -466.441199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.441199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.826237 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.179 local terms energy: -125.452160 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -457.881370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.881370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.035526 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.520 local terms energy: -127.877824 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -352.107947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.107947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.923917 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -94.671 Base-Backbone interact. energy: 2.596 local terms energy: -96.378050 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -575.635214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708770 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.064 local terms energy: -168.951105 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -572.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327638 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.042 local terms energy: -156.776287 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -554.191960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514912 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -153.307749 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -509.944190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008812 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -137.370 Base-Backbone interact. energy: 0.992 local terms energy: -137.697758 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.709 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -545.557689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.557689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875907 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.037 local terms energy: -160.095225 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -477.123406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.123406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726866 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -126.609 Base-Backbone interact. energy: 1.549 local terms energy: -136.378415 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -33.534 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -495.084653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.999978 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.000 local terms energy: -132.001118 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.116 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -482.249995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620867 (E_RNA) where: Base-Base interactions energy: -353.334 where: short stacking energy: -129.566 Base-Backbone interact. energy: 0.997 local terms energy: -130.284624 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -403.581437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.581437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.944619 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.722 local terms energy: -119.651656 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -348.620813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.273621 (E_RNA) where: Base-Base interactions energy: -269.703 where: short stacking energy: -101.575 Base-Backbone interact. energy: 3.695 local terms energy: -94.265400 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -572.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.987709 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.300679 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -585.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515646 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.212 local terms energy: -164.035391 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.942 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -577.364895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.364895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478585 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.158 local terms energy: -169.109139 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.114 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199868 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.011 local terms energy: -154.134729 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -521.769968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319377 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.888 local terms energy: -147.812592 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -498.284675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.993411 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.986 local terms energy: -130.135456 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -476.699266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.699266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003132 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -130.586 Base-Backbone interact. energy: -1.089 local terms energy: -127.307840 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 3.304 (S_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: 261 Temperature: 1.250000 Total energy: -477.989727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633187 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -134.330 Base-Backbone interact. energy: 1.912 local terms energy: -122.234068 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -33.312 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -427.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750015 (E_RNA) where: Base-Base interactions energy: -318.101 where: short stacking energy: -118.016 Base-Backbone interact. energy: 0.814 local terms energy: -120.462709 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 10.650 (S_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: 261 Temperature: 1.350000 Total energy: -364.425903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211707 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -94.756 Base-Backbone interact. energy: -2.976 local terms energy: -99.567458 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -574.299335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517435 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.001 local terms energy: -165.873188 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -567.666172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788946 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.002 local terms energy: -166.092370 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -48.682 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: 262 Temperature: 1.000000 Total energy: -561.691652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832720 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.149919 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.808 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -549.187787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864674 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.065 local terms energy: -150.709972 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -496.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.053245 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -137.398 Base-Backbone interact. energy: 0.492 local terms energy: -136.852063 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -506.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.307682 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -136.930 Base-Backbone interact. energy: -1.311 local terms energy: -133.166896 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -483.771983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.020229 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.654 local terms energy: -140.153424 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -461.263921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335984 (E_RNA) where: Base-Base interactions energy: -339.170 where: short stacking energy: -128.741 Base-Backbone interact. energy: 1.895 local terms energy: -127.022008 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -450.990838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.990838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.990051 (E_RNA) where: Base-Base interactions energy: -335.747 where: short stacking energy: -115.955 Base-Backbone interact. energy: 3.648 local terms energy: -121.164190 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -351.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591889 (E_RNA) where: Base-Base interactions energy: -263.992 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.852 local terms energy: -97.618788 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -580.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311030 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.127 local terms energy: -163.887495 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -47.648 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -574.967257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451663 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -165.554 Base-Backbone interact. energy: 1.112 local terms energy: -156.126636 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -556.206747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488188 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.043 local terms energy: -148.172249 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -44.241 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -553.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498807 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.010 local terms energy: -152.314365 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -493.108271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647196 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.179 local terms energy: -145.375675 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -496.346347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649509 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.639 local terms energy: -123.251839 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -478.404296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.404296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879977 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.402 local terms energy: -127.233453 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -33.104 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -477.543058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.543058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465825 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -132.237 Base-Backbone interact. energy: 1.566 local terms energy: -125.536091 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. 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: -470.345376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.345376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981389 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -130.029 Base-Backbone interact. energy: 2.647 local terms energy: -127.991835 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -334.491536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.649036 (E_RNA) where: Base-Base interactions energy: -268.292 where: short stacking energy: -98.572 Base-Backbone interact. energy: 9.939 local terms energy: -83.296119 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -1.739 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 7.157 (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: 264 Temperature: 0.900000 Total energy: -575.795019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000203 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.880 local terms energy: -168.199647 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -568.754797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180098 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.257 local terms energy: -158.105024 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.598 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -563.865689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006826 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.249 local terms energy: -157.189702 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.326 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: 264 Temperature: 1.050000 Total energy: -559.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645099 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.280 local terms energy: -166.193455 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.509 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -503.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059389 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -137.645 Base-Backbone interact. energy: -1.049 local terms energy: -129.652067 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -492.793208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437300 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.157 local terms energy: -144.032583 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -35.750 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -489.603252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.297038 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -142.820 Base-Backbone interact. energy: 0.516 local terms energy: -133.887957 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -452.206449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.381158 (E_RNA) where: Base-Base interactions energy: -327.668 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.519 local terms energy: -128.194210 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -465.036059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.036059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.380850 (E_RNA) where: Base-Base interactions energy: -333.302 where: short stacking energy: -118.834 Base-Backbone interact. energy: 0.571 local terms energy: -134.649737 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -363.287495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.287495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.852888 (E_RNA) where: Base-Base interactions energy: -273.232 where: short stacking energy: -89.308 Base-Backbone interact. energy: 8.637 local terms energy: -105.258465 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -579.159435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307872 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.158 local terms energy: -173.190413 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -571.907930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169731 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.004 local terms energy: -153.253772 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -564.334679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656575 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.149 local terms energy: -160.413708 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -546.988520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197402 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.050 local terms energy: -158.410426 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -515.576228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.576228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496908 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -142.626 Base-Backbone interact. energy: 1.904 local terms energy: -138.400209 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -33.971 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -498.192209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.859422 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -133.923 Base-Backbone interact. energy: -1.364 local terms energy: -136.628759 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -466.726031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.293235 (E_RNA) where: Base-Base interactions energy: -343.203 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.069 local terms energy: -125.021558 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -509.641833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287575 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.217 local terms energy: -138.157528 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -32.321 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -430.924753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.924753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.547112 (E_RNA) where: Base-Base interactions energy: -334.545 where: short stacking energy: -129.081 Base-Backbone interact. energy: 1.238 local terms energy: -103.240285 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -353.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983495 (E_RNA) where: Base-Base interactions energy: -256.679 where: short stacking energy: -92.673 Base-Backbone interact. energy: -0.424 local terms energy: -105.226357 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -579.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933509 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.007 local terms energy: -163.370995 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.675 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -576.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886105 (E_RNA) where: Base-Base interactions energy: -406.557 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.010 local terms energy: -170.318975 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -48.857 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: 266 Temperature: 1.000000 Total energy: -565.272172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714361 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.677262 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -47.132 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: 266 Temperature: 1.050000 Total energy: -547.328256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383078 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.092 local terms energy: -155.069453 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -500.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879928 (E_RNA) where: Base-Base interactions energy: -362.873 where: short stacking energy: -131.654 Base-Backbone interact. energy: -2.489 local terms energy: -136.517655 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -33.595 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -492.341685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.341685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405004 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.821 local terms energy: -131.736787 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 5.063 (S_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: 266 Temperature: 1.200000 Total energy: -511.337566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.337566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999669 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -146.720 Base-Backbone interact. energy: 0.084 local terms energy: -130.394560 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -464.466289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.506096 (E_RNA) where: Base-Base interactions energy: -346.009 where: short stacking energy: -126.847 Base-Backbone interact. energy: 0.573 local terms energy: -124.934329 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -440.124659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.789727 (E_RNA) where: Base-Base interactions energy: -317.776 where: short stacking energy: -121.566 Base-Backbone interact. energy: 0.751 local terms energy: -124.764497 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -349.962166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.962166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.849979 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.640 local terms energy: -99.718135 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 12.888 (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: 267 Temperature: 0.900000 Total energy: -580.021315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165279 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.007 local terms energy: -161.895416 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -563.608217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022549 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.005 local terms energy: -155.307455 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -567.398368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559853 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.000 local terms energy: -165.676520 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.638 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: 267 Temperature: 1.050000 Total energy: -553.802500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862144 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.018 local terms energy: -155.350898 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -499.541899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.794437 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -137.718 Base-Backbone interact. energy: 3.760 local terms energy: -145.177977 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -494.525908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275130 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -132.509 Base-Backbone interact. energy: 0.009 local terms energy: -127.507985 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.749 (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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -490.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496886 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -123.285 Base-Backbone interact. energy: -1.489 local terms energy: -146.279813 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -474.581594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.581594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901665 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.131 local terms energy: -124.331688 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -452.090500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.090500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.066289 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.747 local terms energy: -111.812854 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -27.227 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -367.831897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.831897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455382 (E_RNA) where: Base-Base interactions energy: -273.374 where: short stacking energy: -93.523 Base-Backbone interact. energy: 1.257 local terms energy: -99.338167 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -583.435960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726998 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.004 local terms energy: -167.102985 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.096 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -561.674995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734786 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.431 local terms energy: -147.016519 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -45.906 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -573.644101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265086 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.575 local terms energy: -154.702951 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.049 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -559.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685630 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.033 local terms energy: -155.195862 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -508.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.436620 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -134.201 Base-Backbone interact. energy: 1.307 local terms energy: -145.750373 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -37.085 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -504.782567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.782567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.738886 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -142.008 Base-Backbone interact. energy: -2.058 local terms energy: -140.710621 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -486.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281399 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -138.321 Base-Backbone interact. energy: 7.998 local terms energy: -136.726831 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 2.432 (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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -484.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.272818 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -139.696 Base-Backbone interact. energy: 1.557 local terms energy: -113.097720 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -452.967800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.967800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.774292 (E_RNA) where: Base-Base interactions energy: -333.887 where: short stacking energy: -134.047 Base-Backbone interact. energy: 0.500 local terms energy: -123.386672 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 3.806 (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: 268 Temperature: 1.350000 Total energy: -346.137912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.308257 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.043 local terms energy: -106.543017 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -580.673523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919157 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.003 local terms energy: -162.512010 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -580.793134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005567 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.002 local terms energy: -166.920140 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.548 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -552.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000844 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.293 local terms energy: -150.806575 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -546.546212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109645 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.001 local terms energy: -154.487749 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -498.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929370 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.524 local terms energy: -131.224922 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -499.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957106 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -133.649 Base-Backbone interact. energy: 1.927 local terms energy: -138.818182 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -507.659850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934887 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -140.765 Base-Backbone interact. energy: -1.054 local terms energy: -135.280081 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -477.578830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227671 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -135.613 Base-Backbone interact. energy: -1.441 local terms energy: -125.971366 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -450.814012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.814012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.297347 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -121.472 Base-Backbone interact. energy: 1.035 local terms energy: -125.816557 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -349.411125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.461330 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.140 local terms energy: -104.503104 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 17.050 (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: 270 Temperature: 0.900000 Total energy: -579.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252105 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.731 local terms energy: -159.444093 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -573.136268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225914 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.052510 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -554.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.798144 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.095 local terms energy: -156.583416 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -565.699688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864844 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.254 local terms energy: -164.320765 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -517.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834905 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -148.188 Base-Backbone interact. energy: 5.451 local terms energy: -139.631530 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -490.338809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.210039 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -138.830 Base-Backbone interact. energy: 0.220 local terms energy: -120.884512 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -504.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839610 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -143.368 Base-Backbone interact. energy: -1.198 local terms energy: -128.789644 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -465.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109771 (E_RNA) where: Base-Base interactions energy: -347.590 where: short stacking energy: -133.818 Base-Backbone interact. energy: -1.226 local terms energy: -121.294100 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 4.205 (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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -432.064969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.064969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.054065 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -115.413 Base-Backbone interact. energy: 2.680 local terms energy: -114.770368 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -350.424222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.424222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.718359 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -94.276 Base-Backbone interact. energy: 1.725 local terms energy: -103.681352 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 13.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -578.879456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951397 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.245 local terms energy: -169.707159 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -574.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921979 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.002 local terms energy: -161.237188 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -558.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683434 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.004 local terms energy: -152.376307 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -555.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018630 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.006 local terms energy: -153.215604 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -518.014189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.014189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972094 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.908 local terms energy: -139.234917 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -501.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842895 (E_RNA) where: Base-Base interactions energy: -372.846 where: short stacking energy: -133.891 Base-Backbone interact. energy: -1.623 local terms energy: -129.161773 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -491.550964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.550964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.538020 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -134.728 Base-Backbone interact. energy: 0.563 local terms energy: -133.769055 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -472.906794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.906794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.672569 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.750 local terms energy: -129.444157 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -440.489981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.489981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292872 (E_RNA) where: Base-Base interactions energy: -321.501 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.033 local terms energy: -120.758667 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -341.967564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.559772 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -94.412 Base-Backbone interact. energy: 0.092 local terms energy: -101.262587 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 12.592 (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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -570.246655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418104 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.126 local terms energy: -150.732189 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -45.863 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -570.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284667 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.914 local terms energy: -157.547748 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -553.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731575 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.578 local terms energy: -153.021184 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -545.558567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.558567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907874 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.046 local terms energy: -153.825433 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -44.943 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -530.754953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085927 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.335 local terms energy: -142.437359 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.269 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -500.470960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958016 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.918 local terms energy: -133.730132 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -486.261206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.261206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521441 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -133.745 Base-Backbone interact. energy: -1.943 local terms energy: -136.067145 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -461.640418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.290715 (E_RNA) where: Base-Base interactions energy: -335.806 where: short stacking energy: -120.163 Base-Backbone interact. energy: 0.321 local terms energy: -127.806409 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -443.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.547674 (E_RNA) where: Base-Base interactions energy: -318.956 where: short stacking energy: -114.750 Base-Backbone interact. energy: 1.255 local terms energy: -127.846672 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -32.997 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -335.514029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479014 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.393 local terms energy: -109.061881 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 10.965 (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: 273 Temperature: 0.900000 Total energy: -572.136940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258555 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.579 local terms energy: -158.980420 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -558.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883249 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.631 local terms energy: -157.413592 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -562.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969752 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.000 local terms energy: -159.664715 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -542.085225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268542 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.011 local terms energy: -139.169333 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -45.906 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -518.378475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610972 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.400 local terms energy: -127.331720 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -479.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.565659 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.818 local terms energy: -135.894198 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -515.584374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.315069 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -141.709 Base-Backbone interact. energy: 1.093 local terms energy: -131.277903 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -447.712776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.345282 (E_RNA) where: Base-Base interactions energy: -328.084 where: short stacking energy: -116.955 Base-Backbone interact. energy: 3.667 local terms energy: -125.928838 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -463.938498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.509768 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -129.846 Base-Backbone interact. energy: -1.126 local terms energy: -117.064674 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -373.976980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.976980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.266777 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -86.368 Base-Backbone interact. energy: 2.815 local terms energy: -111.675970 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -582.698455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139811 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.001 local terms energy: -170.062271 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -566.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842064 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.646 local terms energy: -159.134908 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -561.202387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414978 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.323 local terms energy: -151.681455 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.464 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: 274 Temperature: 1.050000 Total energy: -552.420643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648408 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.024 local terms energy: -152.565492 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -503.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103097 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.648 local terms energy: -141.281662 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -497.577419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942756 (E_RNA) where: Base-Base interactions energy: -354.955 where: short stacking energy: -130.978 Base-Backbone interact. energy: -2.032 local terms energy: -141.112245 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -518.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129266 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.692 local terms energy: -150.223330 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -428.815853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.815853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.237376 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -112.242 Base-Backbone interact. energy: 3.147 local terms energy: -119.169063 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -470.282290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.282290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.169026 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.817 local terms energy: -132.902012 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -35.578 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -339.535109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.139863 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -87.281 Base-Backbone interact. energy: -0.236 local terms energy: -101.661469 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -576.828141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288728 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.021 local terms energy: -159.952243 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.810 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -559.185542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629226 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.165 local terms energy: -154.487214 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -549.813174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942066 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.288 local terms energy: -158.012724 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -550.533424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191832 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.005 local terms energy: -150.949712 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -505.970901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656458 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -137.975 Base-Backbone interact. energy: 1.518 local terms energy: -133.735754 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -521.396927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367427 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -151.845 Base-Backbone interact. energy: 0.002 local terms energy: -141.240083 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -500.867744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200207 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.717 local terms energy: -132.203409 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -473.930893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052809 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.264 local terms energy: -131.337024 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -434.338360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.640768 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.928 local terms energy: -127.047974 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 6.302 (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: 275 Temperature: 1.350000 Total energy: -354.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.368615 (E_RNA) where: Base-Base interactions energy: -258.920 where: short stacking energy: -96.533 Base-Backbone interact. energy: 4.139 local terms energy: -111.246656 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -579.464400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549938 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.012 local terms energy: -160.471210 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -558.595086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793119 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.571024 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.128 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -564.285194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472706 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.306 local terms energy: -154.087944 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.188 (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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -556.390293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.650016 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -149.810989 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -500.296566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914214 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -128.547 Base-Backbone interact. energy: 3.601 local terms energy: -148.679991 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -498.110024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.043856 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.795 local terms energy: -126.564612 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -37.044 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -466.079578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.314354 (E_RNA) where: Base-Base interactions energy: -339.009 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.818 local terms energy: -132.360253 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -483.288513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864504 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -134.565 Base-Backbone interact. energy: 3.067 local terms energy: -130.193284 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -455.660201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.660201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.453663 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.370 local terms energy: -131.928125 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -339.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.478026 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -77.309 Base-Backbone interact. energy: -1.474 local terms energy: -115.199630 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -586.830060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033694 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.435 local terms energy: -168.151680 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -571.112199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349042 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.004 local terms energy: -158.527650 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -568.016664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700368 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.163 local terms energy: -163.371781 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.506 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -557.265466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405234 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.001 local terms energy: -141.543693 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -515.445814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.445814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.300258 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -150.187 Base-Backbone interact. energy: 7.730 local terms energy: -141.508681 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -490.088215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243175 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.232 local terms energy: -135.475684 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -488.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.240846 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -134.568 Base-Backbone interact. energy: 1.314 local terms energy: -136.088211 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -487.413694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.413694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837235 (E_RNA) where: Base-Base interactions energy: -364.758 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.183 local terms energy: -123.263050 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -456.286050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.286050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764112 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.436 local terms energy: -127.459401 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -333.471961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.760428 (E_RNA) where: Base-Base interactions energy: -241.887 where: short stacking energy: -87.180 Base-Backbone interact. energy: 1.725 local terms energy: -104.599111 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.038718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509581 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.048 local terms energy: -168.657554 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.813 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -572.100619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283367 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.005 local terms energy: -157.486968 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.414 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: 278 Temperature: 1.000000 Total energy: -557.220314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533644 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.004 local terms energy: -146.790195 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.577 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: 278 Temperature: 1.050000 Total energy: -560.469470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783404 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.002 local terms energy: -156.254630 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.022 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.799057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341242 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -143.155 Base-Backbone interact. energy: 1.485 local terms energy: -141.410048 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -481.376169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212363 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -134.788 Base-Backbone interact. energy: -1.136 local terms energy: -135.643539 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -480.465146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.919526 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.529 local terms energy: -131.827094 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -491.631464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.070823 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.392 local terms energy: -131.925822 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -450.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.665372 (E_RNA) where: Base-Base interactions energy: -349.091 where: short stacking energy: -136.762 Base-Backbone interact. energy: 1.926 local terms energy: -107.176807 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -350.523913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.523913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.750336 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -92.058 Base-Backbone interact. energy: -1.575 local terms energy: -104.222050 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -582.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421688 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.123 local terms energy: -164.793562 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -556.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963588 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.033 local terms energy: -154.629964 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -560.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797954 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.000 local terms energy: -154.182344 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.646 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -505.755214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385757 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -134.460 Base-Backbone interact. energy: -1.746 local terms energy: -143.421541 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -544.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914627 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.004 local terms energy: -147.911830 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -517.870577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777784 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -147.222 Base-Backbone interact. energy: -1.263 local terms energy: -128.123899 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -465.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.658645 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -128.610 Base-Backbone interact. energy: 2.567 local terms energy: -126.202269 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -444.329899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.329899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169207 (E_RNA) where: Base-Base interactions energy: -326.509 where: short stacking energy: -118.266 Base-Backbone interact. energy: 4.626 local terms energy: -127.286284 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -30.451 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -474.879958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164345 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -135.861 Base-Backbone interact. energy: 6.406 local terms energy: -117.051883 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -331.172527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.391886 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -94.182 Base-Backbone interact. energy: 3.550 local terms energy: -88.348150 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -572.526612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723756 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.001 local terms energy: -157.630503 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -578.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189077 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.008 local terms energy: -151.514056 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -555.968030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321889 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.022946 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -518.186507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972944 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.721 local terms energy: -141.185104 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -37.885 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -517.322928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440914 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -137.719 Base-Backbone interact. energy: 1.004 local terms energy: -145.585769 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -553.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235275 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.003 local terms energy: -149.966661 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -463.034909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419362 (E_RNA) where: Base-Base interactions energy: -320.841 where: short stacking energy: -119.595 Base-Backbone interact. energy: -1.058 local terms energy: -143.519850 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -463.289472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.312780 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.206 local terms energy: -118.940549 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -32.152 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387231 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -141.973 Base-Backbone interact. energy: -1.865 local terms energy: -124.950535 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -379.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032252 (E_RNA) where: Base-Base interactions energy: -279.763 where: short stacking energy: -104.227 Base-Backbone interact. energy: 0.869 local terms energy: -109.137758 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -582.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182761 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.093 local terms energy: -165.317139 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.535 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -561.188928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340499 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.130 local terms energy: -160.933159 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.734 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -555.789232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025543 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.241 local terms energy: -148.109414 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -532.232667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.901431 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -152.186 Base-Backbone interact. energy: 1.777 local terms energy: -146.484355 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -39.763 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -523.900812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.900812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463838 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.336 local terms energy: -141.437222 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -544.879040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192842 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.028 local terms energy: -150.540950 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -464.999273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.999273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.807985 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -121.659 Base-Backbone interact. energy: 1.060 local terms energy: -119.839400 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -483.928009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573675 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -128.472 Base-Backbone interact. energy: -1.009 local terms energy: -129.134502 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.288 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: 281 Temperature: 1.300000 Total energy: -452.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425131 (E_RNA) where: Base-Base interactions energy: -330.895 where: short stacking energy: -123.349 Base-Backbone interact. energy: 4.904 local terms energy: -128.625632 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -359.751662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.751662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.150358 (E_RNA) where: Base-Base interactions energy: -267.251 where: short stacking energy: -92.143 Base-Backbone interact. energy: 3.723 local terms energy: -105.281672 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -580.572063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987221 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.539808 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -567.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481580 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.302 local terms energy: -156.453841 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -537.150754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.150754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499047 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.267 local terms energy: -153.551461 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -530.898973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.898973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299027 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.009 local terms energy: -148.719274 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -556.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555806 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.137 local terms energy: -159.737112 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -505.856805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.505733 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -148.428 Base-Backbone interact. energy: 5.005 local terms energy: -138.012479 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -484.306898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498245 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.664 local terms energy: -129.230883 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -35.195 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -457.052349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.052349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.495416 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.387 local terms energy: -118.786219 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -28.013 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -458.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.921831 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.397 local terms energy: -115.682230 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -329.734289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.734289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.064353 (E_RNA) where: Base-Base interactions energy: -234.832 where: short stacking energy: -80.954 Base-Backbone interact. energy: -1.119 local terms energy: -107.113319 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 13.330 (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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -578.398093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564516 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.581 local terms energy: -163.241307 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -571.887014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142274 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -159.679664 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -522.462348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.442385 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -133.692 Base-Backbone interact. energy: -2.877 local terms energy: -149.347500 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -558.686531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255741 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.008 local terms energy: -152.972382 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -544.942980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246124 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.020 local terms energy: -145.814604 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -522.912023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194020 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -142.739 Base-Backbone interact. energy: 2.483 local terms energy: -140.011652 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -35.239 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -487.330753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.087376 (E_RNA) where: Base-Base interactions energy: -357.877 where: short stacking energy: -131.510 Base-Backbone interact. energy: 3.233 local terms energy: -134.443153 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -462.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.210645 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -125.584 Base-Backbone interact. energy: 0.728 local terms energy: -131.647647 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -452.559294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.559294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821315 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -121.224 Base-Backbone interact. energy: 1.410 local terms energy: -122.583011 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -331.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310147 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -76.909 Base-Backbone interact. energy: 0.936 local terms energy: -94.503848 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -584.667669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860721 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.006 local terms energy: -162.132527 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -575.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.710003 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.009 local terms energy: -159.632285 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -557.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413512 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.015 local terms energy: -155.759417 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -512.481531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769823 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -147.239 Base-Backbone interact. energy: 1.279 local terms energy: -145.094282 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -546.416634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605348 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.013 local terms energy: -146.956850 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -517.386753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.515459 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -143.286 Base-Backbone interact. energy: 1.809 local terms energy: -139.117867 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -480.254655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198652 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -131.158 Base-Backbone interact. energy: 1.084 local terms energy: -134.796657 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -460.698583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685707 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -121.899 Base-Backbone interact. energy: -1.144 local terms energy: -124.508761 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -456.193337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.193337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162481 (E_RNA) where: Base-Base interactions energy: -337.360 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.333 local terms energy: -119.470194 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -31.963 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -332.014107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.014107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561815 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -78.367 Base-Backbone interact. energy: 3.609 local terms energy: -113.291398 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -586.689713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823839 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.047 local terms energy: -168.571748 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -569.784559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020144 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -166.976439 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -564.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537577 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.019 local terms energy: -157.223680 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -554.468959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687321 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.150 local terms energy: -153.449355 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -497.204022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.204022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413550 (E_RNA) where: Base-Base interactions energy: -354.251 where: short stacking energy: -137.465 Base-Backbone interact. energy: 1.048 local terms energy: -147.342002 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -497.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.656321 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -133.886 Base-Backbone interact. energy: -1.083 local terms energy: -134.506612 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -476.405815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.061479 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -121.244 Base-Backbone interact. energy: 1.562 local terms energy: -129.101785 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -462.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020327 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.140 local terms energy: -125.610354 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 3.608 (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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -465.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152513 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -120.224 Base-Backbone interact. energy: 1.262 local terms energy: -133.199270 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -324.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.643804 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.592 local terms energy: -98.538763 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 10.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -590.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366266 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -173.926591 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -561.326898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447848 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.004 local terms energy: -158.236631 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -564.664698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.973128 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.002 local terms energy: -156.442870 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.178 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: 286 Temperature: 1.050000 Total energy: -561.950001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428720 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.005 local terms energy: -162.193245 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -508.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.020820 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.300 local terms energy: -127.299294 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -524.036275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.036275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434291 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -144.140 Base-Backbone interact. energy: 0.241 local terms energy: -141.152553 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -492.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614926 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -132.029 Base-Backbone interact. energy: -1.423 local terms energy: -138.569460 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -453.296012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.296012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.527417 (E_RNA) where: Base-Base interactions energy: -327.781 where: short stacking energy: -116.906 Base-Backbone interact. energy: 0.127 local terms energy: -126.873741 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -460.896901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840936 (E_RNA) where: Base-Base interactions energy: -345.984 where: short stacking energy: -126.294 Base-Backbone interact. energy: 0.170 local terms energy: -117.027002 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -338.432399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.015488 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -92.057 Base-Backbone interact. energy: 1.843 local terms energy: -100.091306 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 13.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -588.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024227 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.016 local terms energy: -165.496465 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -558.101520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237542 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.168 local terms energy: -153.575387 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -561.822783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199248 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.073 local terms energy: -153.283392 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -547.448924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489182 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.496 local terms energy: -146.189205 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -513.490332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.490332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.890258 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.187 local terms energy: -135.461899 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -480.441996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.124206 (E_RNA) where: Base-Base interactions energy: -353.642 where: short stacking energy: -131.967 Base-Backbone interact. energy: -1.741 local terms energy: -126.740680 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -492.891657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.891657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.985295 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -141.426 Base-Backbone interact. energy: 3.893 local terms energy: -140.020440 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.767 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -469.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632757 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -136.944 Base-Backbone interact. energy: 1.963 local terms energy: -122.925092 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.226 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -443.816202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566745 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -129.219 Base-Backbone interact. energy: 1.399 local terms energy: -116.626994 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -349.235518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.115361 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -83.405 Base-Backbone interact. energy: 0.159 local terms energy: -99.559360 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -577.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634826 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.006 local terms energy: -158.927729 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -569.992805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277464 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.009 local terms energy: -153.540969 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -555.202086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420113 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.248 local terms energy: -142.183863 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.434 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -550.429958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689871 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.016 local terms energy: -150.935207 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -489.103988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.103988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.223718 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -135.279 Base-Backbone interact. energy: 1.359 local terms energy: -134.116047 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -496.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709949 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -144.640 Base-Backbone interact. energy: 1.071 local terms energy: -132.571212 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.196 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -493.115347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.115347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862538 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -136.259 Base-Backbone interact. energy: 0.711 local terms energy: -129.986686 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -36.259 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -457.580587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.580587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732549 (E_RNA) where: Base-Base interactions energy: -331.809 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.635 local terms energy: -127.288907 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -457.830883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.830883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719521 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.411 local terms energy: -129.122494 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -345.495758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.495758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179751 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -93.468 Base-Backbone interact. energy: 1.544 local terms energy: -106.628875 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 13.684 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -580.101238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429371 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.244 local terms energy: -164.444121 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -559.569977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935971 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.001 local terms energy: -156.680952 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -557.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547542 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.365 local terms energy: -151.098301 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -551.733464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209345 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.138 local terms energy: -156.660100 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -486.121469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993306 (E_RNA) where: Base-Base interactions energy: -355.635 where: short stacking energy: -115.053 Base-Backbone interact. energy: 6.172 local terms energy: -137.530698 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -499.221806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.221806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512488 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -146.680 Base-Backbone interact. energy: 7.183 local terms energy: -137.239012 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 4.291 (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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -509.685733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.685733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634710 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -142.612 Base-Backbone interact. energy: -1.125 local terms energy: -141.350586 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.242 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -463.249679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144393 (E_RNA) where: Base-Base interactions energy: -344.426 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.454 local terms energy: -120.264210 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.895 (S_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: 289 Temperature: 1.300000 Total energy: -436.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771196 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -113.705 Base-Backbone interact. energy: -1.321 local terms energy: -121.449707 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -29.926 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -357.572796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.572796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.850236 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.447 local terms energy: -104.063058 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -573.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450326 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.036 local terms energy: -163.121546 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -576.537044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698329 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.043 local terms energy: -154.091938 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -564.514314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856607 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.811 local terms energy: -161.803725 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.019 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -559.391358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603307 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.027 local terms energy: -152.742957 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -497.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.787205 (E_RNA) where: Base-Base interactions energy: -360.187 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.666 local terms energy: -137.934655 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.099 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -516.384977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803122 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.786 local terms energy: -141.473262 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -484.144123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.144123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973611 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -131.736 Base-Backbone interact. energy: -1.398 local terms energy: -131.873717 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -470.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150646 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -126.419 Base-Backbone interact. energy: 3.435 local terms energy: -142.508353 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -457.017662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487504 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -130.377 Base-Backbone interact. energy: 0.085 local terms energy: -120.212371 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -339.453471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.453471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.783794 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -82.695 Base-Backbone interact. energy: 1.014 local terms energy: -96.069876 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -16.342 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -568.353292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746936 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.028 local terms energy: -157.456813 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.226134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408071 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.007 local terms energy: -165.086112 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.650 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -560.308485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462091 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.008 local terms energy: -159.622412 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.801789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243067 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.278 local terms energy: -166.694751 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -501.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655842 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -138.211 Base-Backbone interact. energy: 3.637 local terms energy: -145.282636 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -41.279 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -506.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.914680 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.268 local terms energy: -134.245053 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -491.454478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630370 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -134.816 Base-Backbone interact. energy: -1.106 local terms energy: -138.810081 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -435.727157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.727157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.518435 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -105.610 Base-Backbone interact. energy: -0.559 local terms energy: -121.510804 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -28.593 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -433.625758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.625758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.342169 (E_RNA) where: Base-Base interactions energy: -307.029 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.421 local terms energy: -127.891713 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -337.633469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.633469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.729792 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -83.803 Base-Backbone interact. energy: 0.208 local terms energy: -88.886288 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -580.699282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307495 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.065 local terms energy: -163.496490 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.095 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -570.594906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765894 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.027 local terms energy: -151.515567 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -49.988 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -563.079576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381553 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.158 local terms energy: -150.123720 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -556.782627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238862 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.080 local terms energy: -150.574069 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -506.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.896140 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -137.223 Base-Backbone interact. energy: 0.434 local terms energy: -138.548208 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -488.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985261 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -131.971 Base-Backbone interact. energy: 0.308 local terms energy: -131.797722 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -502.053349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.053349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.895723 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -139.222 Base-Backbone interact. energy: 0.930 local terms energy: -124.272370 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -455.423322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.423322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193713 (E_RNA) where: Base-Base interactions energy: -344.486 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.261 local terms energy: -112.447462 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -30.482 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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -430.819796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.819796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.487899 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -109.689 Base-Backbone interact. energy: -1.346 local terms energy: -129.668471 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -330.604735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803323 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -93.283 Base-Backbone interact. energy: 3.275 local terms energy: -100.995216 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -575.054356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173087 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.005 local terms energy: -163.485342 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -47.146 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: 293 Temperature: 0.950000 Total energy: -567.193060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322130 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.165 local terms energy: -157.996727 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.348 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: 293 Temperature: 1.000000 Total energy: -558.881926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.371434 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.123 local terms energy: -157.992621 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -513.412859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195839 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -134.960 Base-Backbone interact. energy: 2.829 local terms energy: -151.951024 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -538.650628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824357 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -146.408 Base-Backbone interact. energy: -0.012 local terms energy: -145.393654 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.274 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -495.513254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107157 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -137.923 Base-Backbone interact. energy: 1.410 local terms energy: -134.273345 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -37.133 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -493.198785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092831 (E_RNA) where: Base-Base interactions energy: -349.235 where: short stacking energy: -125.275 Base-Backbone interact. energy: 0.512 local terms energy: -147.704670 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -454.108872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.108872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.962214 (E_RNA) where: Base-Base interactions energy: -333.218 where: short stacking energy: -127.452 Base-Backbone interact. energy: 0.138 local terms energy: -127.881707 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 6.853 (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: 293 Temperature: 1.300000 Total energy: -454.415208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.515264 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -123.610 Base-Backbone interact. energy: 0.609 local terms energy: -104.010609 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -33.782 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -324.668070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.227560 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -87.680 Base-Backbone interact. energy: 3.174 local terms energy: -96.225216 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -582.105544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387993 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -166.377572 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -574.925968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247364 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.159 local terms energy: -158.221721 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.023 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: 294 Temperature: 1.000000 Total energy: -555.032896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516670 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.003 local terms energy: -150.120734 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -525.397361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987157 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.584 local terms energy: -147.084659 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -523.730212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.730212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588066 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.661 local terms energy: -141.826013 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -530.678291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173858 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.001 local terms energy: -140.753416 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -46.247 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -494.006079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822425 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -128.659 Base-Backbone interact. energy: -1.793 local terms energy: -147.882807 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -461.760042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.741610 (E_RNA) where: Base-Base interactions energy: -334.325 where: short stacking energy: -121.353 Base-Backbone interact. energy: 1.390 local terms energy: -132.806341 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -471.753102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762703 (E_RNA) where: Base-Base interactions energy: -352.567 where: short stacking energy: -128.609 Base-Backbone interact. energy: 1.012 local terms energy: -121.208488 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -31.582 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -334.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338782 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -89.306 Base-Backbone interact. energy: 2.206 local terms energy: -99.147145 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 9.181 (S_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: 295 Temperature: 0.900000 Total energy: -574.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844820 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.055 local terms energy: -161.189793 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.376 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: 295 Temperature: 0.950000 Total energy: -562.836717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635745 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.446 local terms energy: -162.693194 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.329 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -554.604007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.941375 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.014 local terms energy: -157.074632 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -524.105052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.512319 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.427 local terms energy: -140.693370 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -516.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119526 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -146.952 Base-Backbone interact. energy: 0.425 local terms energy: -137.971186 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -36.580 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -552.391139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851347 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.079 local terms energy: -158.823806 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -495.014273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.014273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272308 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -125.426 Base-Backbone interact. energy: 0.804 local terms energy: -132.510648 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.737 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -482.196455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473711 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.433 local terms energy: -119.301067 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -452.706473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.706473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.294596 (E_RNA) where: Base-Base interactions energy: -333.972 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.414 local terms energy: -119.907997 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -32.322 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -351.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295697 (E_RNA) where: Base-Base interactions energy: -253.456 where: short stacking energy: -91.733 Base-Backbone interact. energy: 1.773 local terms energy: -104.613191 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -564.746512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313008 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.280 local terms energy: -157.833882 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.800 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -583.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759202 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.003 local terms energy: -162.434370 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -46.414 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -529.165825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860714 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.471 local terms energy: -142.586104 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -39.559 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: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -547.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761100 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.089 local terms energy: -148.301732 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -45.071 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -553.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980593 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.650757 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.830 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -508.952542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.697232 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.845 local terms energy: -138.752977 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.111 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -482.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651344 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -132.021 Base-Backbone interact. energy: -2.441 local terms energy: -131.736055 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -465.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.469635 (E_RNA) where: Base-Base interactions energy: -336.370 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.462 local terms energy: -130.637266 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -464.328060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.209336 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -126.316 Base-Backbone interact. energy: 3.231 local terms energy: -129.773891 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.445 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -345.998372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.998372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.093988 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.486 local terms energy: -107.791010 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -572.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960240 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.211 local terms energy: -159.653751 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -575.362029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546300 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.308 local terms energy: -161.895353 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -538.537749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167711 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -145.341 Base-Backbone interact. energy: -1.235 local terms energy: -149.832043 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -565.491077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736238 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.002 local terms energy: -163.616417 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -531.884448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937111 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.045 local terms energy: -133.224482 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -501.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100113 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -141.349 Base-Backbone interact. energy: 4.027 local terms energy: -137.682640 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -477.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945962 (E_RNA) where: Base-Base interactions energy: -350.632 where: short stacking energy: -129.537 Base-Backbone interact. energy: 2.485 local terms energy: -129.799549 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -33.732 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -489.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.293895 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -131.218 Base-Backbone interact. energy: 1.061 local terms energy: -140.540571 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -449.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.215007 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.868 local terms energy: -114.577965 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -356.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.281978 (E_RNA) where: Base-Base interactions energy: -255.885 where: short stacking energy: -90.938 Base-Backbone interact. energy: 3.923 local terms energy: -112.320317 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -578.165458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281903 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.397988 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -572.443188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604268 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -163.859697 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.517 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -557.695800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111817 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -152.263375 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.383 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -525.812698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283705 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.832 local terms energy: -140.955758 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -539.482084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.482084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883239 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.641 local terms energy: -150.676648 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.258 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -498.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351579 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -144.565 Base-Backbone interact. energy: 4.098 local terms energy: -144.136762 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -470.896884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.453954 (E_RNA) where: Base-Base interactions energy: -357.140 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.061 local terms energy: -114.721757 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -482.742809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.834620 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.606 local terms energy: -134.085692 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -453.332151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.322948 (E_RNA) where: Base-Base interactions energy: -331.079 where: short stacking energy: -117.133 Base-Backbone interact. energy: 0.557 local terms energy: -123.801767 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -32.563 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -330.493006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.493006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382680 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -95.317 Base-Backbone interact. energy: 3.487 local terms energy: -100.070672 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 10.890 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -575.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876941 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.010 local terms energy: -163.277518 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -577.781194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.781194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865329 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.074 local terms energy: -159.728146 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.457 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: 299 Temperature: 1.000000 Total energy: -560.437159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733871 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.003 local terms energy: -153.402837 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -544.178011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644580 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.004 local terms energy: -155.835705 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -521.583826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250460 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.581 local terms energy: -140.935455 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.089 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -493.937489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110456 (E_RNA) where: Base-Base interactions energy: -359.853 where: short stacking energy: -130.949 Base-Backbone interact. energy: -1.156 local terms energy: -135.426685 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -504.652877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988613 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.176 local terms energy: -122.598036 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -447.458649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.458649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.218610 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -127.825 Base-Backbone interact. energy: 2.474 local terms energy: -118.108332 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.892 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: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -451.118403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.118403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.659816 (E_RNA) where: Base-Base interactions energy: -336.883 where: short stacking energy: -123.897 Base-Backbone interact. energy: 1.920 local terms energy: -119.696723 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -30.586 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -326.038176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.038176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.127891 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -80.235 Base-Backbone interact. energy: 1.275 local terms energy: -104.552296 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -577.505825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532655 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.009 local terms energy: -160.509873 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -578.840881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.840881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062635 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.044 local terms energy: -165.042870 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.771 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: 300 Temperature: 1.000000 Total energy: -556.368413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820410 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.011 local terms energy: -154.756265 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -528.982845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169687 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.015 local terms energy: -148.056873 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -523.282600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759705 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -145.803 Base-Backbone interact. energy: 3.970 local terms energy: -136.575587 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -490.782314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599570 (E_RNA) where: Base-Base interactions energy: -362.328 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.228 local terms energy: -132.134438 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -512.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714777 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -138.304 Base-Backbone interact. energy: 7.053 local terms energy: -142.214775 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.691 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -475.798898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.798898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203106 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.504 local terms energy: -146.793183 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -470.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.853323 (E_RNA) where: Base-Base interactions energy: -339.733 where: short stacking energy: -131.745 Base-Backbone interact. energy: -2.914 local terms energy: -130.206493 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -357.596167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.596167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162687 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.893 local terms energy: -100.326677 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -582.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900102 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -159.582281 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.929 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -575.378995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.378995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679254 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.018 local terms energy: -156.511548 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.447 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: 301 Temperature: 1.000000 Total energy: -557.499328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601794 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.002 local terms energy: -150.797716 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -540.570430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855983 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.024 local terms energy: -143.797150 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.691 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -518.999908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.557992 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -141.850 Base-Backbone interact. energy: 0.526 local terms energy: -143.037554 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -495.407521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045852 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -134.191 Base-Backbone interact. energy: 1.223 local terms energy: -137.259999 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -495.247141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.247141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348807 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -135.243 Base-Backbone interact. energy: -1.764 local terms energy: -137.273839 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -41.645 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -482.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469924 (E_RNA) where: Base-Base interactions energy: -350.154 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.429 local terms energy: -133.886585 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -36.706 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -483.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.245198 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -134.653 Base-Backbone interact. energy: 0.572 local terms energy: -126.138577 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -344.263825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.013317 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -92.279 Base-Backbone interact. energy: 2.472 local terms energy: -108.040073 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -570.479662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596538 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.097 local terms energy: -162.344316 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -572.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850302 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.015 local terms energy: -161.155146 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -558.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472594 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.006 local terms energy: -150.359723 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -553.364864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504959 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.022 local terms energy: -147.770682 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -506.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.527790 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.168 local terms energy: -124.687443 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.939 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -498.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188532 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.751 local terms energy: -137.171222 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.058 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -490.763766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723470 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -132.635 Base-Backbone interact. energy: -1.396 local terms energy: -130.285896 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -464.770376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.770376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770445 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -118.080 Base-Backbone interact. energy: 2.347 local terms energy: -126.890347 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -478.682382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722439 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.965 local terms energy: -135.279168 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -351.683327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.683327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378898 (E_RNA) where: Base-Base interactions energy: -251.244 where: short stacking energy: -99.099 Base-Backbone interact. energy: 1.245 local terms energy: -110.379749 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -575.846315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354109 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.002 local terms energy: -166.313797 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -46.473 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: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -568.371555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503108 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.965327 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -563.582923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664885 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.011 local terms energy: -156.173615 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.610 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -556.341673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689159 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.324 local terms energy: -156.479190 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -510.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.350031 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -143.399 Base-Backbone interact. energy: 1.813 local terms energy: -139.970448 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -496.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.456739 (E_RNA) where: Base-Base interactions energy: -362.516 where: short stacking energy: -128.214 Base-Backbone interact. energy: -2.720 local terms energy: -132.221570 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -459.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.832064 (E_RNA) where: Base-Base interactions energy: -320.927 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.076 local terms energy: -142.404611 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -475.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612836 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -133.911 Base-Backbone interact. energy: -1.703 local terms energy: -124.512420 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -450.172210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.172210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.932984 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -131.302 Base-Backbone interact. energy: 0.897 local terms energy: -106.694416 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 1.761 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -342.723539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.723539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427517 (E_RNA) where: Base-Base interactions energy: -244.228 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.829 local terms energy: -101.370583 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -580.246605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804369 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.003 local terms energy: -166.237933 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.860 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -572.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345833 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.244 local terms energy: -159.069699 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.083 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: 304 Temperature: 1.000000 Total energy: -566.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.266933 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.003 local terms energy: -157.505009 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -554.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674173 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.008 local terms energy: -148.105546 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -510.383116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.383116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405835 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.084 local terms energy: -150.032299 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -499.202665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908272 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.754 local terms energy: -126.663793 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -473.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.043478 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -129.161 Base-Backbone interact. energy: -1.150 local terms energy: -111.890746 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -455.361228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.279931 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -133.984 Base-Backbone interact. energy: 5.050 local terms energy: -114.820967 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -36.793 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -453.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.613052 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -126.053 Base-Backbone interact. energy: 3.331 local terms energy: -116.041066 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -357.484766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.484766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419146 (E_RNA) where: Base-Base interactions energy: -258.300 where: short stacking energy: -88.096 Base-Backbone interact. energy: 1.249 local terms energy: -103.367343 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -574.115140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372610 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -164.262730 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -573.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058441 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.166 local terms energy: -157.727521 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -572.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253967 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.118 local terms energy: -158.914295 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -557.217007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313068 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.156 local terms energy: -154.281036 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -502.942720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.942720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483871 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -144.640 Base-Backbone interact. energy: -1.351 local terms energy: -135.254132 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -505.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775231 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.619 local terms energy: -148.505560 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -491.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615605 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.069 local terms energy: -131.784411 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -466.818395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.915220 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.058 local terms energy: -126.016518 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -467.061443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.329295 (E_RNA) where: Base-Base interactions energy: -347.823 where: short stacking energy: -128.320 Base-Backbone interact. energy: 1.417 local terms energy: -122.922409 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -32.709 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -350.154546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.154546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.940496 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -92.551 Base-Backbone interact. energy: -1.008 local terms energy: -90.861181 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -580.774372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055694 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.044 local terms energy: -163.811250 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.381 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: 306 Temperature: 0.950000 Total energy: -565.820115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.820115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937851 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.048 local terms energy: -153.497576 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.823 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: 306 Temperature: 1.000000 Total energy: -561.552512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801580 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -154.543880 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -47.891 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -551.832276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022245 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.242 local terms energy: -159.149894 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -520.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973833 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.147 local terms energy: -142.973747 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.548 (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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -509.642417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.642417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276540 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -134.694 Base-Backbone interact. energy: 0.540 local terms energy: -140.623394 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -466.806794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470728 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -129.302 Base-Backbone interact. energy: 1.779 local terms energy: -135.201526 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -479.954482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.264268 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.457 local terms energy: -136.020522 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -464.577331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461399 (E_RNA) where: Base-Base interactions energy: -341.389 where: short stacking energy: -130.911 Base-Backbone interact. energy: 1.818 local terms energy: -128.309975 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -365.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571026 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -84.239 Base-Backbone interact. energy: 1.466 local terms energy: -113.137369 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -582.181687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397372 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.328 local terms energy: -162.404527 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -567.153433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311154 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.014 local terms energy: -158.662243 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.007 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: 307 Temperature: 1.000000 Total energy: -563.605181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974197 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.001 local terms energy: -161.814249 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -558.111592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375520 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.007 local terms energy: -161.437338 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.425 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -519.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470112 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.191 local terms energy: -147.256945 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -41.457 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -467.707271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230883 (E_RNA) where: Base-Base interactions energy: -335.186 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.195 local terms energy: -133.849728 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -37.017 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -484.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547546 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -142.247 Base-Backbone interact. energy: 14.021 local terms energy: -130.808871 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -468.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.503173 (E_RNA) where: Base-Base interactions energy: -346.639 where: short stacking energy: -124.034 Base-Backbone interact. energy: 0.870 local terms energy: -126.733516 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -442.357117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.357117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.390942 (E_RNA) where: Base-Base interactions energy: -324.709 where: short stacking energy: -113.090 Base-Backbone interact. energy: 2.172 local terms energy: -120.853664 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.189 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -322.667064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.667064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.003257 (E_RNA) where: Base-Base interactions energy: -229.890 where: short stacking energy: -84.213 Base-Backbone interact. energy: -1.364 local terms energy: -101.544267 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -580.526990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638486 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -162.100806 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.356 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: 308 Temperature: 0.950000 Total energy: -576.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497248 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.000 local terms energy: -166.399930 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.086 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: 308 Temperature: 1.000000 Total energy: -560.153694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391183 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.010 local terms energy: -150.829191 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -46.521 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: 308 Temperature: 1.050000 Total energy: -556.107740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189782 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.007 local terms energy: -156.219112 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -508.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271579 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.819 local terms energy: -139.165466 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -489.200292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.299407 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -144.618 Base-Backbone interact. energy: 1.179 local terms energy: -120.610358 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -489.986207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.332122 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.352 local terms energy: -125.188977 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -481.575043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.575043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952063 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -143.698 Base-Backbone interact. energy: -2.477 local terms energy: -128.697823 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -447.541329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.512554 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -131.980 Base-Backbone interact. energy: 0.362 local terms energy: -104.895915 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -299.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922357 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -72.580 Base-Backbone interact. energy: 1.332 local terms energy: -104.232179 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 12.832 (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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -577.577602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845586 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.005 local terms energy: -165.643248 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -573.547827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671083 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.001 local terms energy: -159.574252 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.925 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -557.930631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136762 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.006 local terms energy: -158.953016 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -555.316007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690963 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.122 local terms energy: -154.721345 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -529.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439454 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -151.971 Base-Backbone interact. energy: 0.382 local terms energy: -142.885486 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -505.659870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.659870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.066914 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -136.352 Base-Backbone interact. energy: -1.057 local terms energy: -133.919296 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -494.547266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184145 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.653 local terms energy: -138.165893 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -447.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.060989 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.962 local terms energy: -120.080554 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -460.128253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542412 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.403 local terms energy: -111.050160 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -33.958 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -273.327584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.327584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.934347 (E_RNA) where: Base-Base interactions energy: -203.805 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.841 local terms energy: -87.287870 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 18.607 (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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -575.603422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746937 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.167 local terms energy: -155.581036 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -579.412786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657983 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.521 local terms energy: -163.837976 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -550.550040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748745 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.009 local terms energy: -151.287102 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -545.301467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721769 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.123 local terms energy: -153.085681 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -503.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.433599 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.653 local terms energy: -131.160491 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.421 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -505.489084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.489084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.748385 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.750 local terms energy: -140.384598 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -36.563 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -476.903607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127370 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.934 local terms energy: -126.979536 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -34.914 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -471.622618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.622618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031774 (E_RNA) where: Base-Base interactions energy: -344.707 where: short stacking energy: -125.077 Base-Backbone interact. energy: 0.584 local terms energy: -129.909098 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -459.317946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.317946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.985385 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -123.135 Base-Backbone interact. energy: 1.938 local terms energy: -130.543993 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -36.053 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -296.347495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.347495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.745208 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.461 local terms energy: -84.679210 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.624481 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.001 local terms energy: -158.853398 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -574.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666756 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -157.532169 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.545 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -560.508584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.508584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817226 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.010 local terms energy: -161.371872 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -550.601361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986369 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.468 local terms energy: -146.165805 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -509.862125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.862125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.720115 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -134.965 Base-Backbone interact. energy: 0.757 local terms energy: -142.427766 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -520.017338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654991 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.589 local terms energy: -139.362995 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -483.841454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.841454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677420 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.074 local terms energy: -118.983291 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -469.958167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.088313 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.766 local terms energy: -114.846707 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -468.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499577 (E_RNA) where: Base-Base interactions energy: -345.449 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.280 local terms energy: -123.770347 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -321.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687895 (E_RNA) where: Base-Base interactions energy: -233.905 where: short stacking energy: -81.418 Base-Backbone interact. energy: -2.434 local terms energy: -94.348989 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -582.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508104 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.011 local terms energy: -163.929790 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.329 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -568.172015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181053 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.002 local terms energy: -161.572142 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -572.202381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540498 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.001 local terms energy: -163.966750 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -560.112709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503288 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.003 local terms energy: -160.572062 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -509.744354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406372 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -140.806 Base-Backbone interact. energy: 2.166 local terms energy: -136.262951 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -496.671470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929632 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.176 local terms energy: -138.220653 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -33.510 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -489.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.631605 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -135.496 Base-Backbone interact. energy: 2.211 local terms energy: -131.320771 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -469.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.724907 (E_RNA) where: Base-Base interactions energy: -345.967 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.281 local terms energy: -124.476350 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -463.494134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.494134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.641901 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.574 local terms energy: -132.627749 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -326.742567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.201683 (E_RNA) where: Base-Base interactions energy: -247.549 where: short stacking energy: -83.160 Base-Backbone interact. energy: 0.129 local terms energy: -84.781023 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -585.968911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.968911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423931 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.001 local terms energy: -168.735222 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -578.713963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016310 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -158.031958 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -567.401449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750414 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -157.460923 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.422 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -557.513041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288452 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.213 local terms energy: -151.898721 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -514.424196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639215 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -144.288 Base-Backbone interact. energy: 3.849 local terms energy: -137.391317 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -489.322997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.099545 (E_RNA) where: Base-Base interactions energy: -364.258 where: short stacking energy: -132.320 Base-Backbone interact. energy: 0.642 local terms energy: -126.483518 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -486.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.348672 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -136.610 Base-Backbone interact. energy: 2.260 local terms energy: -133.020968 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -488.527266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184977 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -137.808 Base-Backbone interact. energy: 1.624 local terms energy: -126.357634 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -482.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.988187 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.319 local terms energy: -132.344020 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -336.614051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.599254 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -92.614 Base-Backbone interact. energy: 3.724 local terms energy: -99.973808 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -590.473150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870052 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.095 local terms energy: -164.504745 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.694 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955352 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.711 local terms energy: -171.097962 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -565.649830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924608 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.045 local terms energy: -165.375363 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -45.063 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: 314 Temperature: 1.050000 Total energy: -568.821671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.821671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907107 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.131 local terms energy: -153.358582 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -506.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438741 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -142.173 Base-Backbone interact. energy: 1.359 local terms energy: -138.674082 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -506.503562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.503562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878245 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -133.478 Base-Backbone interact. energy: 0.938 local terms energy: -135.685995 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -34.561 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -481.535183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401025 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.538 local terms energy: -119.161381 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.202 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -471.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.902727 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -126.026 Base-Backbone interact. energy: 2.310 local terms energy: -123.566366 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -455.458628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188895 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -126.944 Base-Backbone interact. energy: 2.054 local terms energy: -114.599407 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -331.348342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.348342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.257996 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -83.711 Base-Backbone interact. energy: 3.790 local terms energy: -110.614647 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -576.794112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903704 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.407 local terms energy: -158.423088 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -564.322227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532189 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.012 local terms energy: -150.212134 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.100 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -566.008945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114972 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.136 local terms energy: -154.415059 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -46.154 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -516.382650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.382650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.635553 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.469 local terms energy: -139.383013 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -550.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017424 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.003 local terms energy: -155.778822 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -499.340548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.340548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097810 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -135.612 Base-Backbone interact. energy: -1.224 local terms energy: -118.563642 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -483.571840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.571840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.372218 (E_RNA) where: Base-Base interactions energy: -347.853 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.606 local terms energy: -135.913103 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -488.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.990590 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.954 local terms energy: -126.444394 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.195 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -477.346212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.346212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.972798 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -125.212 Base-Backbone interact. energy: 2.341 local terms energy: -138.964781 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.010 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -344.584262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.584262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.292357 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -83.430 Base-Backbone interact. energy: 1.525 local terms energy: -109.902447 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -571.107866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125505 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.015 local terms energy: -152.167165 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -570.320684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546864 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.010 local terms energy: -164.506315 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -555.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159910 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.312 local terms energy: -153.157214 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -43.621 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -511.135515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074492 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -133.224 Base-Backbone interact. energy: 0.467 local terms energy: -137.767988 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.499 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -548.296585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358511 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.001 local terms energy: -152.771641 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.736 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -499.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.909586 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.132 local terms energy: -119.337714 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -494.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.749087 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -134.657 Base-Backbone interact. energy: -1.499 local terms energy: -130.829796 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.235 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -480.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604533 (E_RNA) where: Base-Base interactions energy: -351.954 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.490 local terms energy: -129.160771 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -462.852654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.852654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830358 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -124.496 Base-Backbone interact. energy: 1.464 local terms energy: -126.441178 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -355.999259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.999259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690594 (E_RNA) where: Base-Base interactions energy: -260.835 where: short stacking energy: -98.662 Base-Backbone interact. energy: -2.312 local terms energy: -103.544546 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 10.691 (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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -562.517485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.517485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648032 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.183 local terms energy: -157.259026 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.608 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -575.413428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.413428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664110 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.002 local terms energy: -162.922212 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -557.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248052 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.285 local terms energy: -164.048118 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -561.808030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124691 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.178 local terms energy: -151.914434 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -505.678511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173068 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -140.662 Base-Backbone interact. energy: 6.144 local terms energy: -130.613818 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -34.232 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -498.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105533 (E_RNA) where: Base-Base interactions energy: -358.843 where: short stacking energy: -136.059 Base-Backbone interact. energy: 1.191 local terms energy: -142.453718 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.197 (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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -496.375809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699865 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.266 local terms energy: -140.773967 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -501.547715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.962641 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -139.958 Base-Backbone interact. energy: 1.051 local terms energy: -130.107789 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -466.925214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.925214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.797530 (E_RNA) where: Base-Base interactions energy: -346.429 where: short stacking energy: -124.613 Base-Backbone interact. energy: -0.382 local terms energy: -120.986944 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -361.804575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.804575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554933 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -98.719 Base-Backbone interact. energy: 0.919 local terms energy: -107.062197 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -583.557742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643923 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.008 local terms energy: -162.673977 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.953 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -558.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662146 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.184 local terms energy: -154.429222 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -560.581394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816781 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.197 local terms energy: -152.249330 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -559.690874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821173 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.001 local terms energy: -160.908012 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.785 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -502.400488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252063 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.457 local terms energy: -137.709850 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -531.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005809 (E_RNA) where: Base-Base interactions energy: -392.580 where: short stacking energy: -146.541 Base-Backbone interact. energy: 1.135 local terms energy: -140.561071 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -499.047620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.047620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028520 (E_RNA) where: Base-Base interactions energy: -372.935 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.084 local terms energy: -127.010159 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -487.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454325 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -129.867 Base-Backbone interact. energy: 0.228 local terms energy: -125.199380 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -34.455 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: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -445.372203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526544 (E_RNA) where: Base-Base interactions energy: -312.501 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.103 local terms energy: -136.922809 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -334.860381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.860381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144310 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.431 local terms energy: -95.967582 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -588.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732073 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.043 local terms energy: -160.455346 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -559.766854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152168 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.016 local terms energy: -159.501294 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -567.755495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019187 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.027632 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.303 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: 319 Temperature: 1.050000 Total energy: -552.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926875 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.003 local terms energy: -154.935132 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -46.546 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -502.252647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.252647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.751289 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -135.684 Base-Backbone interact. energy: 0.870 local terms energy: -138.383914 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -34.926 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -507.222027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.222027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547767 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -137.037 Base-Backbone interact. energy: 0.340 local terms energy: -144.027046 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 2.326 (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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -484.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.996553 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -137.175 Base-Backbone interact. energy: -1.153 local terms energy: -118.677539 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -448.838390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621367 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -117.772 Base-Backbone interact. energy: -1.552 local terms energy: -110.981636 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -29.410 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -480.336448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.354833 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.742 local terms energy: -125.986061 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -366.905812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912953 (E_RNA) where: Base-Base interactions energy: -268.519 where: short stacking energy: -92.059 Base-Backbone interact. energy: 6.711 local terms energy: -115.105280 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -579.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.281979 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.000 local terms energy: -157.644578 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -561.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151277 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.010 local terms energy: -155.711977 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -569.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246404 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.159 local terms energy: -162.074519 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -562.855123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914169 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.540078 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.477 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -507.635997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641727 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -141.928 Base-Backbone interact. energy: 1.471 local terms energy: -139.150618 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -36.986 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -502.792511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304847 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -141.678 Base-Backbone interact. energy: 0.692 local terms energy: -129.426414 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.641 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -498.439171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.439171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.072681 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -130.940 Base-Backbone interact. energy: -1.680 local terms energy: -136.411431 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.483 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -448.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534921 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.394 local terms energy: -122.776846 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 8.815 (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: 320 Temperature: 1.300000 Total energy: -485.573388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108192 (E_RNA) where: Base-Base interactions energy: -344.945 where: short stacking energy: -132.469 Base-Backbone interact. energy: 2.388 local terms energy: -144.551827 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -350.601418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.567038 (E_RNA) where: Base-Base interactions energy: -265.994 where: short stacking energy: -89.801 Base-Backbone interact. energy: 3.742 local terms energy: -98.315425 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -582.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453862 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.062 local terms energy: -162.971056 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.724 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: 321 Temperature: 0.950000 Total energy: -577.349355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637971 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.006 local terms energy: -172.473109 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.218 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: 321 Temperature: 1.000000 Total energy: -547.570599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008535 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -151.878 Base-Backbone interact. energy: 0.421 local terms energy: -155.718368 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -511.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399478 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -136.837 Base-Backbone interact. energy: 1.824 local terms energy: -140.755835 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.316 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -548.445424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841134 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.775 local terms energy: -151.329454 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -490.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903368 (E_RNA) where: Base-Base interactions energy: -354.541 where: short stacking energy: -136.555 Base-Backbone interact. energy: 2.968 local terms energy: -140.329927 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.683 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -476.995296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.995296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.693632 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.587 local terms energy: -130.391125 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.496925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.920413 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.807 local terms energy: -133.976627 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -457.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.600933 (E_RNA) where: Base-Base interactions energy: -326.635 where: short stacking energy: -126.085 Base-Backbone interact. energy: 2.755 local terms energy: -135.720915 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -324.565610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.565610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.278231 (E_RNA) where: Base-Base interactions energy: -259.537 where: short stacking energy: -91.546 Base-Backbone interact. energy: 3.897 local terms energy: -80.638121 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 11.713 (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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -587.464798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639564 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.282 local terms energy: -170.680430 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -563.949642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226730 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.105 local terms energy: -157.779922 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.731 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: 322 Temperature: 1.000000 Total energy: -555.886595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291871 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.017 local terms energy: -154.020572 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -513.012536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.807387 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -141.730 Base-Backbone interact. energy: 1.121 local terms energy: -143.752084 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.242 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -551.805112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951519 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.001 local terms energy: -152.169497 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.028 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -496.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615471 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.401 local terms energy: -137.640880 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -499.979488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.979488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521687 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.636 local terms energy: -117.942793 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -469.170434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.170434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087936 (E_RNA) where: Base-Base interactions energy: -342.376 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.846 local terms energy: -127.866175 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -442.446603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.279896 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.155 local terms energy: -115.590180 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -329.800070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.994339 (E_RNA) where: Base-Base interactions energy: -231.854 where: short stacking energy: -92.174 Base-Backbone interact. energy: 1.966 local terms energy: -118.106003 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 18.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -585.914070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252882 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.003 local terms energy: -168.702135 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -560.604289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997613 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.175 local terms energy: -160.672051 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -553.011698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257095 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.060 local terms energy: -157.745044 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -561.204740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306734 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.058 local terms energy: -153.618357 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -511.666875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545665 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -138.465 Base-Backbone interact. energy: -1.527 local terms energy: -138.133340 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -516.086947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716191 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.176 local terms energy: -141.748774 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -41.242 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -496.309764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.309764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764019 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -139.121 Base-Backbone interact. energy: 4.845 local terms energy: -133.417731 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -458.196518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.196518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.843106 (E_RNA) where: Base-Base interactions energy: -328.295 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.263 local terms energy: -131.284649 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -467.828350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.006387 (E_RNA) where: Base-Base interactions energy: -349.670 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.360 local terms energy: -119.544275 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -331.346450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.346450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.264629 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -87.969 Base-Backbone interact. energy: 0.260 local terms energy: -105.317026 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 11.918 (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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -580.528920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849257 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.001 local terms energy: -163.682069 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -582.108811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246477 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.030 local terms energy: -161.246726 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.537 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.352427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524223 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.003 local terms energy: -157.003390 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -543.139884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338638 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -161.321 Base-Backbone interact. energy: 0.783 local terms energy: -143.068991 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -507.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.087430 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.276 local terms energy: -131.395483 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -36.593 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -499.494733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.394063 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.620 local terms energy: -132.536584 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.933 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -507.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821209 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.658 local terms energy: -129.559650 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -455.496203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.781410 (E_RNA) where: Base-Base interactions energy: -338.950 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.546 local terms energy: -118.285673 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -454.039706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.414802 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -124.324 Base-Backbone interact. energy: 1.032 local terms energy: -133.348115 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -349.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893217 (E_RNA) where: Base-Base interactions energy: -242.860 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.009 local terms energy: -119.024718 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 11.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -578.129941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433868 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.622 local terms energy: -166.620211 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.640 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -574.339750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858610 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -166.170748 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -570.135467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411945 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -162.453601 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -529.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315648 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -140.473 Base-Backbone interact. energy: 0.208 local terms energy: -145.873312 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -553.537384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833446 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.124 local terms energy: -153.850575 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -497.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216783 (E_RNA) where: Base-Base interactions energy: -372.801 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.066 local terms energy: -125.349613 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -488.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000657 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -133.615 Base-Backbone interact. energy: -1.274 local terms energy: -123.423033 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.671 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -448.642450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.642450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.286890 (E_RNA) where: Base-Base interactions energy: -333.076 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.737 local terms energy: -116.473771 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -33.855 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -448.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.718447 (E_RNA) where: Base-Base interactions energy: -324.414 where: short stacking energy: -115.438 Base-Backbone interact. energy: 1.314 local terms energy: -128.618770 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -373.050411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.050411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.820212 (E_RNA) where: Base-Base interactions energy: -268.573 where: short stacking energy: -95.061 Base-Backbone interact. energy: -1.690 local terms energy: -109.557311 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -583.873186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049190 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -168.315994 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -574.529758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988150 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.123 local terms energy: -164.248270 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.906 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -535.026765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163211 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.508 local terms energy: -132.134658 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.136 (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: 326 Temperature: 1.050000 Total energy: -556.661560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952156 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.126 local terms energy: -161.271400 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -45.100 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -545.731511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992553 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.010 local terms energy: -150.663108 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -505.426576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.685146 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.302 local terms energy: -127.460253 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -485.411305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.411305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762246 (E_RNA) where: Base-Base interactions energy: -353.018 where: short stacking energy: -115.123 Base-Backbone interact. energy: 5.843 local terms energy: -138.587248 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -455.022962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.022962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.618162 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -125.142 Base-Backbone interact. energy: -1.196 local terms energy: -109.586580 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -466.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.800996 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -127.159 Base-Backbone interact. energy: 3.212 local terms energy: -119.753789 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -30.623 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -363.493560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.402715 (E_RNA) where: Base-Base interactions energy: -270.790 where: short stacking energy: -101.209 Base-Backbone interact. energy: -1.383 local terms energy: -100.229098 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -573.706018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022821 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.000 local terms energy: -165.025540 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.293 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -569.968988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360006 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -161.834 Base-Backbone interact. energy: 0.249 local terms energy: -165.751210 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -531.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992279 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -146.010 Base-Backbone interact. energy: 0.365 local terms energy: -152.418515 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -39.483 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -557.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458710 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.288 local terms energy: -154.782976 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -546.022003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115992 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -159.036 Base-Backbone interact. energy: 0.366 local terms energy: -147.909585 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -490.369245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841080 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -134.508 Base-Backbone interact. energy: 0.073 local terms energy: -132.993749 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -488.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218103 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -136.674 Base-Backbone interact. energy: 0.176 local terms energy: -129.879257 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -481.672694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672484 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.233 local terms energy: -129.386811 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -442.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761497 (E_RNA) where: Base-Base interactions energy: -337.727 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.985 local terms energy: -105.049389 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -363.835111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.835111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.595806 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -90.333 Base-Backbone interact. energy: 0.272 local terms energy: -106.479457 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -582.088048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306899 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -169.387611 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.079 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -571.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935904 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.004 local terms energy: -149.078811 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -564.462015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986184 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.583 local terms energy: -156.607290 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -538.814027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215612 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.285 local terms energy: -144.205072 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -40.424 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -548.410905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754822 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.001 local terms energy: -153.601600 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -484.696502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.696502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837215 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.597 local terms energy: -142.057947 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -39.369 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -495.402081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189969 (E_RNA) where: Base-Base interactions energy: -371.375 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.353 local terms energy: -125.168363 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -474.040976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.002610 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -126.942 Base-Backbone interact. energy: -0.954 local terms energy: -124.515676 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -426.653614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.773195 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -112.376 Base-Backbone interact. energy: 1.886 local terms energy: -122.108974 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -387.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.529771 (E_RNA) where: Base-Base interactions energy: -286.643 where: short stacking energy: -99.900 Base-Backbone interact. energy: -1.065 local terms energy: -106.822192 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -583.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912784 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -160.742532 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -572.915577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260122 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.242 local terms energy: -161.851740 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -564.308412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709250 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -156.817 Base-Backbone interact. energy: 1.217 local terms energy: -163.797011 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.198019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377028 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.000 local terms energy: -154.503964 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -521.451118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932596 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -142.014 Base-Backbone interact. energy: 0.334 local terms energy: -140.952282 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -39.526 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -526.336175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148319 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -148.805 Base-Backbone interact. energy: 1.311 local terms energy: -139.178577 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.812 (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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -471.095033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.809842 (E_RNA) where: Base-Base interactions energy: -337.721 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.513 local terms energy: -135.575499 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -483.285195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727765 (E_RNA) where: Base-Base interactions energy: -356.573 where: short stacking energy: -132.280 Base-Backbone interact. energy: -1.115 local terms energy: -126.039312 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -33.443 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -466.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.409031 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -130.934 Base-Backbone interact. energy: -0.784 local terms energy: -125.669622 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -375.904455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.017103 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.400 local terms energy: -91.485255 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -573.658886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705326 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.001 local terms energy: -156.382075 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.860 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -576.880277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190268 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.006580 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -561.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365964 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.127 local terms energy: -148.503723 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -557.774402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.936389 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.247 local terms energy: -153.479016 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -529.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316363 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.839 local terms energy: -142.520100 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -529.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863678 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.569 local terms energy: -145.148629 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -493.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489281 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.616 local terms energy: -114.697925 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -464.807091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.807091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352609 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.337 local terms energy: -124.151523 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -30.916 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -444.615706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.461724 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.517 local terms energy: -117.759449 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -356.640291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650831 (E_RNA) where: Base-Base interactions energy: -273.624 where: short stacking energy: -101.466 Base-Backbone interact. energy: 2.659 local terms energy: -97.769204 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -578.019713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297360 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.581 local terms energy: -157.723676 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -49.841 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -576.122293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125521 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.008 local terms energy: -156.657847 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. 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: -558.900441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447370 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.009 local terms energy: -159.325745 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.694 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -558.847703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955354 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.750 local terms energy: -164.289488 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -485.986523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.540319 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.378 local terms energy: -132.842990 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -511.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061438 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.955 local terms energy: -135.132494 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -33.514 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: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -495.492436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.492436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986704 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -138.455 Base-Backbone interact. energy: 0.009 local terms energy: -136.891662 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.438 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.523707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830108 (E_RNA) where: Base-Base interactions energy: -354.668 where: short stacking energy: -134.565 Base-Backbone interact. energy: 0.036 local terms energy: -127.197456 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -500.297291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.297291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840657 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.325 local terms energy: -130.276642 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -37.402 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -373.829925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210599 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.474 local terms energy: -103.986036 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 5.381 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -580.135875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.411632 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.004 local terms energy: -163.327855 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -573.858434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061293 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.002 local terms energy: -164.070710 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -48.991 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: 332 Temperature: 1.000000 Total energy: -562.907083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444414 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -156.303694 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -559.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220668 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.157 local terms energy: -162.065104 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -500.540907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.540907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762518 (E_RNA) where: Base-Base interactions energy: -362.456 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.119 local terms energy: -138.187848 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -483.524422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946106 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -122.027 Base-Backbone interact. energy: 0.365 local terms energy: -130.010293 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -492.350298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867141 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.646 local terms energy: -132.182778 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -36.410 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -464.504126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.504126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935609 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -128.378 Base-Backbone interact. energy: 2.121 local terms energy: -121.707299 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -478.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711446 (E_RNA) where: Base-Base interactions energy: -363.311 where: short stacking energy: -132.073 Base-Backbone interact. energy: 7.282 local terms energy: -123.681930 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -396.386047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.386047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175266 (E_RNA) where: Base-Base interactions energy: -299.147 where: short stacking energy: -99.965 Base-Backbone interact. energy: 1.021 local terms energy: -100.049277 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -586.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953753 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.006 local terms energy: -165.557691 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -574.546125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.691529 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.060750 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.437 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -564.645950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031446 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.006 local terms energy: -153.183044 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -556.969410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216027 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.021 local terms energy: -153.829364 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.390 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: 333 Temperature: 1.100000 Total energy: -514.923576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.923576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070710 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.107 local terms energy: -134.749265 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -33.812 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: 333 Temperature: 1.150000 Total energy: -493.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695328 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.517 local terms energy: -127.898290 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -492.063280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233588 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -140.182 Base-Backbone interact. energy: -1.012 local terms energy: -139.423169 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -472.976933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.968309 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.265 local terms energy: -126.167810 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -31.054 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -465.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770437 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.238 local terms energy: -111.669584 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 3.678 (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: 333 Temperature: 1.350000 Total energy: -409.388742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.388742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.270290 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.470 local terms energy: -114.116882 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -576.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387771 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.012 local terms energy: -158.508788 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.950 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -572.968037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214458 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.156 local terms energy: -167.714862 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -557.328346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564980 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.025 local terms energy: -159.840847 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -556.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504112 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.551191 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.305 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -503.600182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.600182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555677 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -128.547 Base-Backbone interact. energy: -1.853 local terms energy: -143.567918 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -503.461209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.461209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.854536 (E_RNA) where: Base-Base interactions energy: -368.643 where: short stacking energy: -135.446 Base-Backbone interact. energy: -1.291 local terms energy: -133.920167 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -476.290041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.375788 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -132.364 Base-Backbone interact. energy: 0.165 local terms energy: -125.736200 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -456.065820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.158336 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -119.739 Base-Backbone interact. energy: -1.303 local terms energy: -117.374173 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -29.855 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -467.360308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.853628 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -129.620 Base-Backbone interact. energy: 1.374 local terms energy: -130.293081 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -417.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.555392 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -103.106 Base-Backbone interact. energy: 0.300 local terms energy: -120.331813 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -578.024263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050367 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.001 local terms energy: -165.006243 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -575.623199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167084 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.365 local terms energy: -167.506507 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -563.707962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954013 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.304446 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -550.595015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918744 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.011 local terms energy: -156.237324 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -524.075010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527114 (E_RNA) where: Base-Base interactions energy: -389.762 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.138 local terms energy: -134.626753 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -503.735878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539746 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.504 local terms energy: -135.482806 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -488.609431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062816 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.640 local terms energy: -121.746931 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -475.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.979587 (E_RNA) where: Base-Base interactions energy: -350.154 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.459 local terms energy: -126.366178 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -34.823 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -454.093053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.093053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519194 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -129.593 Base-Backbone interact. energy: 1.031 local terms energy: -121.235974 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -420.585349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.585349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.006252 (E_RNA) where: Base-Base interactions energy: -309.536 where: short stacking energy: -115.345 Base-Backbone interact. energy: -1.126 local terms energy: -113.343935 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -584.530707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734571 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.006 local terms energy: -173.549559 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -576.663737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871630 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.003 local terms energy: -167.209465 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -562.410347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009200 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.238 local terms energy: -164.341734 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -547.142908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238566 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.017 local terms energy: -149.513022 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -510.658010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577838 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -141.329 Base-Backbone interact. energy: 0.422 local terms energy: -144.081064 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.157 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -506.085132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731524 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -134.508 Base-Backbone interact. energy: 1.436 local terms energy: -139.943062 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.154 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -486.600433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267928 (E_RNA) where: Base-Base interactions energy: -359.857 where: short stacking energy: -127.962 Base-Backbone interact. energy: -1.675 local terms energy: -126.735715 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -35.473 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: 336 Temperature: 1.250000 Total energy: -482.423169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.423169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143360 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.606 local terms energy: -129.402806 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -432.651781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.651781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.564782 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -122.854 Base-Backbone interact. energy: 0.866 local terms energy: -111.559435 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -406.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.918174 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -103.526 Base-Backbone interact. energy: -1.308 local terms energy: -105.894546 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -575.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607932 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.002 local terms energy: -159.612181 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.076 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -572.357695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581852 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.010 local terms energy: -154.489784 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.771 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -556.614538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007286 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.012 local terms energy: -159.377227 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -563.316801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.316801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884286 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.006 local terms energy: -149.056165 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -48.215 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -517.586980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.586980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844333 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.919 local terms energy: -124.541636 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -502.534589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.534589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212022 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.589 local terms energy: -139.832843 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.926 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -482.932867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.966584 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.035 local terms energy: -133.806881 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -34.199 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -439.153023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193447 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -111.019 Base-Backbone interact. energy: 0.301 local terms energy: -113.934065 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -475.828133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.559453 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.839 local terms energy: -125.975361 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -34.847 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -413.101857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.101857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.528262 (E_RNA) where: Base-Base interactions energy: -307.853 where: short stacking energy: -111.255 Base-Backbone interact. energy: 0.131 local terms energy: -108.806281 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.122 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -584.278614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452243 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.003 local terms energy: -164.972873 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -576.419243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543619 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.006 local terms energy: -161.860896 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -555.942713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188321 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.032914 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.825 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -540.489435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.489435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964600 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.003 local terms energy: -146.613359 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -522.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910831 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.656 local terms energy: -137.335738 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -505.102060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509982 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.489 local terms energy: -122.081325 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -36.355 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -480.345962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.345962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.969293 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -134.610 Base-Backbone interact. energy: 2.344 local terms energy: -116.548766 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -34.387 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -485.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542200 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.500 local terms energy: -124.966087 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -435.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401213 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -120.403 Base-Backbone interact. energy: 0.591 local terms energy: -115.670566 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 4.207 (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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -464.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.675583 (E_RNA) where: Base-Base interactions energy: -353.755 where: short stacking energy: -124.315 Base-Backbone interact. energy: 1.627 local terms energy: -114.547683 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -581.619953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830211 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.002 local terms energy: -171.664046 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -573.297300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730816 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -153.387911 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.748 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -572.679450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978144 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.063 local terms energy: -163.328958 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -543.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597663 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.103 local terms energy: -160.383783 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -513.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982056 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.563 local terms energy: -143.681500 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 3.981 (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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -502.137054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178240 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -138.743 Base-Backbone interact. energy: 2.008 local terms energy: -137.652832 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -35.605 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: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -497.159148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.159148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382731 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -143.298 Base-Backbone interact. energy: -1.803 local terms energy: -134.299127 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -36.371 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -472.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202883 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -127.877 Base-Backbone interact. energy: 0.273 local terms energy: -127.912722 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -466.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404362 (E_RNA) where: Base-Base interactions energy: -343.617 where: short stacking energy: -123.353 Base-Backbone interact. energy: 0.391 local terms energy: -126.178211 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -433.531691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.633110 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.454 local terms energy: -109.633643 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -569.047715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302126 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.046 local terms energy: -163.581138 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -578.133840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470567 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.042 local terms energy: -162.225391 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -567.424548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887718 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.008 local terms energy: -161.695244 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -549.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424626 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.008 local terms energy: -152.238501 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -507.812883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205366 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.082 local terms energy: -131.834044 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -520.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510088 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -154.086 Base-Backbone interact. energy: 1.403 local terms energy: -136.418171 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -499.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991205 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -144.072 Base-Backbone interact. energy: 0.531 local terms energy: -139.714943 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -501.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859815 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -137.588 Base-Backbone interact. energy: -1.889 local terms energy: -135.433462 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.019 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -461.292315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805415 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -124.704 Base-Backbone interact. energy: 0.488 local terms energy: -131.081554 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -450.968985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.551972 (E_RNA) where: Base-Base interactions energy: -348.440 where: short stacking energy: -129.836 Base-Backbone interact. energy: 2.232 local terms energy: -108.343580 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -580.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495267 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.051 local terms energy: -161.871413 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -571.268546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524093 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.002 local terms energy: -158.743850 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -554.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253288 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.017 local terms energy: -146.072961 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -512.872228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308477 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.625 local terms energy: -138.849032 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -541.632013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846564 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.064 local terms energy: -148.310158 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -508.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.159506 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -131.937 Base-Backbone interact. energy: 3.230 local terms energy: -135.643181 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.014 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -486.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970281 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -130.920 Base-Backbone interact. energy: 2.137 local terms energy: -134.567954 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 3.382 (S_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: 341 Temperature: 1.250000 Total energy: -477.706170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.706170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096548 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.448 local terms energy: -114.708878 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -465.104375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.104375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.956200 (E_RNA) where: Base-Base interactions energy: -336.179 where: short stacking energy: -124.125 Base-Backbone interact. energy: -1.080 local terms energy: -128.697692 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -32.897 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -461.976867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.915906 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -130.319 Base-Backbone interact. energy: 2.652 local terms energy: -115.132969 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -589.881720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.881720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193208 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.256 local terms energy: -165.329804 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -575.861022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263280 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.289 local terms energy: -169.457277 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -565.299053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801763 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -159.197 Base-Backbone interact. energy: 1.022 local terms energy: -158.375426 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -46.993 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -507.442951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808567 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -150.512 Base-Backbone interact. energy: 2.245 local terms energy: -121.148652 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -520.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245941 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.134 local terms energy: -145.830161 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.833 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.946989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055884 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.426 local terms energy: -147.171712 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -45.939 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.223658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877162 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -143.968 Base-Backbone interact. energy: -2.328 local terms energy: -118.643415 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -446.913355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589593 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -123.461 Base-Backbone interact. energy: 3.057 local terms energy: -111.040867 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -470.810667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.810667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099011 (E_RNA) where: Base-Base interactions energy: -347.935 where: short stacking energy: -131.239 Base-Backbone interact. energy: 3.217 local terms energy: -127.380966 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -468.731791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.335496 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -135.123 Base-Backbone interact. energy: 2.342 local terms energy: -115.913491 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -579.999719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304764 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.198 local terms energy: -169.064855 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -568.099059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468613 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.005 local terms energy: -165.977960 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -568.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742000 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.005 local terms energy: -154.790309 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -534.027008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840213 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.091 local terms energy: -136.828871 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -520.637103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063449 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -137.291 Base-Backbone interact. energy: 0.450 local terms energy: -139.557432 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -532.866987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983202 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.562 local terms energy: -140.859784 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -479.091367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.091367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803277 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -130.951 Base-Backbone interact. energy: 1.860 local terms energy: -128.992424 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -490.280567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.149440 (E_RNA) where: Base-Base interactions energy: -351.074 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.137 local terms energy: -139.939339 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.534 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -438.328204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.328204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.345783 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.434 local terms energy: -103.190537 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -437.806772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.806772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403356 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -125.891 Base-Backbone interact. energy: -1.029 local terms energy: -112.574481 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 7.597 (S_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: 344 Temperature: 0.900000 Total energy: -581.207692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596370 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.191796 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -557.565292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626870 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.002 local terms energy: -157.375871 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.062 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -566.710138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044068 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.005 local terms energy: -163.349277 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -527.706861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526755 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -152.387 Base-Backbone interact. energy: 2.440 local terms energy: -141.994395 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -41.656 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -547.096108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250335 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.594 local terms energy: -147.488591 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.261 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -522.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590980 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.044 local terms energy: -137.104418 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -477.386462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.052801 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -131.834 Base-Backbone interact. energy: 1.112 local terms energy: -122.801991 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -486.091748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.496255 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -136.747 Base-Backbone interact. energy: 0.210 local terms energy: -120.348330 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -8.927 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.841 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -457.064666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.064666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.569400 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.564 local terms energy: -122.768593 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -472.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007983 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -126.144 Base-Backbone interact. energy: -1.192 local terms energy: -124.315382 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -586.130237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425581 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.828 local terms energy: -169.353097 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -574.631360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121312 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.030 local terms energy: -168.991331 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -569.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385003 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.004 local terms energy: -159.044220 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -549.688161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931609 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.310 local terms energy: -157.351858 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -517.818899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888421 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -146.801 Base-Backbone interact. energy: 0.015 local terms energy: -130.640274 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -493.010209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.010209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632138 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -132.742 Base-Backbone interact. energy: -1.507 local terms energy: -135.544999 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -494.613156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958798 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -139.619 Base-Backbone interact. energy: 1.609 local terms energy: -129.773203 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -489.424233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.424233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154620 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -135.687 Base-Backbone interact. energy: 0.050 local terms energy: -125.657911 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -470.455141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.775552 (E_RNA) where: Base-Base interactions energy: -342.154 where: short stacking energy: -126.703 Base-Backbone interact. energy: 0.210 local terms energy: -131.302557 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -466.591747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573281 (E_RNA) where: Base-Base interactions energy: -339.342 where: short stacking energy: -124.696 Base-Backbone interact. energy: 0.231 local terms energy: -128.462757 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -36.565 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -577.439602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670833 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.243520 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -574.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619112 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.242 local terms energy: -158.962560 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -565.470395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623711 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.041 local terms energy: -158.029361 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -577.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282063 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.801859 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -506.315594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.315594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.034030 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.635 local terms energy: -134.913261 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.271 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -488.030331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900902 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -132.537 Base-Backbone interact. energy: -3.496 local terms energy: -140.450916 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -487.251726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011790 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.975 local terms energy: -126.483949 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -477.331855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.331855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.770338 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -126.752 Base-Backbone interact. energy: 2.050 local terms energy: -138.080634 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -453.213359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.213359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638356 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -125.101 Base-Backbone interact. energy: 0.412 local terms energy: -111.627066 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -30.996 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -449.713035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.713035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.028583 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -121.762 Base-Backbone interact. energy: -1.036 local terms energy: -120.220315 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -34.416 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -581.896812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186567 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.018 local terms energy: -170.959980 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -574.717037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992235 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.049 local terms energy: -161.339935 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -563.595960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871011 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.002 local terms energy: -166.097136 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -547.046402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708542 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.213 local terms energy: -154.307933 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -510.697806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846684 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -135.099 Base-Backbone interact. energy: -1.587 local terms energy: -148.516278 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -502.531153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542096 (E_RNA) where: Base-Base interactions energy: -362.586 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.042 local terms energy: -142.475988 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -490.450517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947777 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -133.745 Base-Backbone interact. energy: 1.636 local terms energy: -132.575792 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -465.885481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.885481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.828287 (E_RNA) where: Base-Base interactions energy: -341.059 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.795 local terms energy: -124.974287 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -31.369 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -458.905974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.905974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577284 (E_RNA) where: Base-Base interactions energy: -339.667 where: short stacking energy: -126.760 Base-Backbone interact. energy: 1.052 local terms energy: -121.962928 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -448.711871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.711871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.419963 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -126.996 Base-Backbone interact. energy: 7.095 local terms energy: -124.002037 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.210 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -584.249900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471315 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.761352 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -572.439240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697170 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.000 local terms energy: -167.135490 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.124 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -562.747508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972645 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.529 local terms energy: -154.320226 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -555.446279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844143 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.226 local terms energy: -151.198897 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.398 (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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -510.176390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155389 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.684 local terms energy: -136.352457 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -36.608 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -507.125798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.125798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.093874 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.037 local terms energy: -136.341411 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -494.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.991964 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -131.190 Base-Backbone interact. energy: 3.658 local terms energy: -133.031333 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -31.693 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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -458.607978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.851932 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.376 local terms energy: -117.625229 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -458.889388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.319777 (E_RNA) where: Base-Base interactions energy: -338.678 where: short stacking energy: -123.373 Base-Backbone interact. energy: 2.403 local terms energy: -127.044713 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 4.430 (S_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: 348 Temperature: 1.350000 Total energy: -464.076068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562486 (E_RNA) where: Base-Base interactions energy: -351.376 where: short stacking energy: -125.250 Base-Backbone interact. energy: 5.390 local terms energy: -118.576898 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -575.799889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919892 (E_RNA) where: Base-Base interactions energy: -408.740 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.007 local terms energy: -167.172212 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.531 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -567.717898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846434 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.002 local terms energy: -159.524371 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.129 (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: 349 Temperature: 1.000000 Total energy: -573.075816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307202 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.042 local terms energy: -161.627294 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -524.071405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248883 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -147.255 Base-Backbone interact. energy: 0.962 local terms energy: -129.365425 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -552.352634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715111 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.007 local terms energy: -149.273788 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -47.662 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -500.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778272 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -136.267 Base-Backbone interact. energy: 0.780 local terms energy: -138.567000 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -493.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362643 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.322 local terms energy: -130.133817 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -471.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.906044 (E_RNA) where: Base-Base interactions energy: -354.719 where: short stacking energy: -131.673 Base-Backbone interact. energy: 1.357 local terms energy: -118.544282 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -425.262922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.262922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.522315 (E_RNA) where: Base-Base interactions energy: -310.263 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.102 local terms energy: -117.156987 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 2.259 (S_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: 349 Temperature: 1.350000 Total energy: -457.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.401498 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.295 local terms energy: -117.641366 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -579.643502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719997 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.164 local terms energy: -160.947416 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -46.640 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: 350 Temperature: 0.950000 Total energy: -585.989484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131101 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.006 local terms energy: -165.322291 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -564.209642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745856 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.213 local terms energy: -161.511986 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -529.734121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.129110 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.809 local terms energy: -143.979769 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -544.085640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311554 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.621 local terms energy: -151.767507 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -501.451047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377108 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -139.220 Base-Backbone interact. energy: 1.759 local terms energy: -128.008649 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -34.797 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -507.539549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202573 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.409 local terms energy: -139.110050 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -473.925593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.892621 (E_RNA) where: Base-Base interactions energy: -344.888 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.707 local terms energy: -130.297438 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -466.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.151253 (E_RNA) where: Base-Base interactions energy: -339.606 where: short stacking energy: -125.732 Base-Backbone interact. energy: 3.465 local terms energy: -133.009870 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -424.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.050979 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.975 local terms energy: -104.593655 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -582.911575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098135 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.124 local terms energy: -171.581674 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -573.023972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288019 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.004 local terms energy: -160.647901 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.883 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -576.085582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152713 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -159.263426 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.067 (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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -538.267631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538180 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.029 local terms energy: -146.505834 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -43.072 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -492.795090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417047 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -138.660 Base-Backbone interact. energy: 1.582 local terms energy: -127.801099 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -34.934 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -533.227346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014926 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.853 local terms energy: -146.830200 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -495.344977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.411753 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -126.211 Base-Backbone interact. energy: -1.177 local terms energy: -137.140310 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -475.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043716 (E_RNA) where: Base-Base interactions energy: -343.241 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.900 local terms energy: -132.902152 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.559 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -476.397530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.139122 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.262 local terms energy: -113.617563 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -427.025348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.025348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.096326 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -119.573 Base-Backbone interact. energy: -1.548 local terms energy: -106.276007 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -29.066 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -583.009729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347586 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.294 local terms energy: -166.159348 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.413 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -575.096803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278851 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.026 local terms energy: -161.453996 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -564.768046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261464 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.708 local terms energy: -162.084353 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -537.229347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673738 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -148.815 Base-Backbone interact. energy: 0.609 local terms energy: -149.222487 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -506.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992514 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.494 local terms energy: -139.048567 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -509.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374661 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.113 local terms energy: -130.977156 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -501.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.362355 (E_RNA) where: Base-Base interactions energy: -367.254 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.447 local terms energy: -134.555678 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -475.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755339 (E_RNA) where: Base-Base interactions energy: -349.737 where: short stacking energy: -130.178 Base-Backbone interact. energy: -1.000 local terms energy: -127.018388 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -448.867520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.836755 (E_RNA) where: Base-Base interactions energy: -326.254 where: short stacking energy: -113.420 Base-Backbone interact. energy: 1.053 local terms energy: -125.636544 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -456.320241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.320241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.434025 (E_RNA) where: Base-Base interactions energy: -335.785 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.835 local terms energy: -120.813707 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -34.391 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: 353 Temperature: 0.900000 Total energy: -579.175017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.175017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589743 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.363 local terms energy: -159.752053 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -580.791098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.912676 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.000 local terms energy: -154.573837 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -568.638837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842653 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.012 local terms energy: -162.271250 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -551.048981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.048981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.382565 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.007133 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -520.040366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352690 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.050 local terms energy: -140.562656 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -38.751 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -510.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490620 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -132.864 Base-Backbone interact. energy: -1.345 local terms energy: -141.990837 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -518.887274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.285425 (E_RNA) where: Base-Base interactions energy: -379.736 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.976 local terms energy: -138.572999 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -484.048380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076515 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -124.365 Base-Backbone interact. energy: 1.133 local terms energy: -129.146973 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -33.811 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -472.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.756161 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -123.917 Base-Backbone interact. energy: -1.202 local terms energy: -134.711086 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 3.660 (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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -447.231679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.224175 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.858 local terms energy: -112.906023 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -591.263584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.333956 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.186 local terms energy: -165.497296 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -564.483728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806574 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.413 local terms energy: -157.679398 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.710 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -542.113421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326842 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.156 local terms energy: -152.991408 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.225 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: 354 Temperature: 1.050000 Total energy: -556.083506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331456 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.047 local terms energy: -154.472982 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -524.847983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.847983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672953 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -150.124 Base-Backbone interact. energy: 1.472 local terms energy: -136.220831 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.869 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -511.631486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.631486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438470 (E_RNA) where: Base-Base interactions energy: -383.600 where: short stacking energy: -144.617 Base-Backbone interact. energy: 1.404 local terms energy: -130.242515 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -487.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184361 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.026 local terms energy: -138.729672 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -34.276 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: 354 Temperature: 1.250000 Total energy: -489.834802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.834802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413911 (E_RNA) where: Base-Base interactions energy: -357.865 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.867 local terms energy: -131.681337 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.266 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -471.169623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.169623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917807 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.798 local terms energy: -123.988210 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -35.981 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -454.077365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918419 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -123.647 Base-Backbone interact. energy: 2.677 local terms energy: -118.834633 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -33.613 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -579.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798322 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.007 local terms energy: -167.757829 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.711 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -564.138058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330569 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.000 local terms energy: -148.772682 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.966 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -574.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650619 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.371261 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.357 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -555.645969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741577 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.002 local terms energy: -153.192869 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -49.861 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -520.870440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.616224 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -140.751 Base-Backbone interact. energy: -1.865 local terms energy: -145.753539 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.002 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -481.078110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891502 (E_RNA) where: Base-Base interactions energy: -345.998 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.579 local terms energy: -136.314220 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -34.947 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -502.132809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390835 (E_RNA) where: Base-Base interactions energy: -363.318 where: short stacking energy: -130.701 Base-Backbone interact. energy: 1.922 local terms energy: -141.995088 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -36.944 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -481.768616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.768616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458372 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -133.534 Base-Backbone interact. energy: 0.699 local terms energy: -139.606508 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -444.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.423783 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -120.561 Base-Backbone interact. energy: 1.500 local terms energy: -118.972025 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -30.817 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -461.573377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.172550 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -123.581 Base-Backbone interact. energy: 3.615 local terms energy: -131.468901 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -32.799 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -579.653086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720784 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.000 local terms energy: -162.866638 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -569.404635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503850 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.044 local terms energy: -157.227405 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.844 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -555.454089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567071 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.917342 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -549.847192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706245 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.014 local terms energy: -152.764622 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -521.463677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920953 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -145.476 Base-Backbone interact. energy: -2.199 local terms energy: -136.109414 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -488.191692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928073 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.397 local terms energy: -127.391232 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 3.736 (S_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: 356 Temperature: 1.200000 Total energy: -482.493789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.217572 (E_RNA) where: Base-Base interactions energy: -349.669 where: short stacking energy: -129.951 Base-Backbone interact. energy: 1.002 local terms energy: -134.550765 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -477.303545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497887 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -131.171 Base-Backbone interact. energy: 1.504 local terms energy: -124.007594 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -464.021787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.021787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.032480 (E_RNA) where: Base-Base interactions energy: -334.768 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.758 local terms energy: -131.507031 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -446.788159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.788159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.908435 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -118.604 Base-Backbone interact. energy: 5.424 local terms energy: -120.719775 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -584.958800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106127 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.005 local terms energy: -165.059545 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -571.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857983 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.282 local terms energy: -154.010016 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.112 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -569.165834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626592 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.260 local terms energy: -162.450075 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -527.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031238 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.820 local terms energy: -146.974471 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -552.450015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595110 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.031 local terms energy: -151.364392 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -502.529470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110422 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -141.253 Base-Backbone interact. energy: -1.673 local terms energy: -130.539962 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -485.164732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.164732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099648 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -133.797 Base-Backbone interact. energy: 0.569 local terms energy: -129.771921 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -485.541688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075890 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.451 local terms energy: -131.332695 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -469.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821238 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -134.346 Base-Backbone interact. energy: 1.335 local terms energy: -106.420427 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -433.448711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.448711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361725 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -126.025 Base-Backbone interact. energy: 0.197 local terms energy: -109.891842 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -578.849817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929470 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.942 local terms energy: -163.851868 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -566.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955851 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -159.421 Base-Backbone interact. energy: -1.343 local terms energy: -162.930125 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -558.774944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506358 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.804 local terms energy: -163.187983 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -516.810769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554020 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.302 local terms energy: -153.497904 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -39.914 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -554.461818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617435 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.003 local terms energy: -155.413229 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -507.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303134 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -132.081 Base-Backbone interact. energy: 0.129 local terms energy: -137.706710 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -34.323 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -492.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857988 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.454 local terms energy: -134.940333 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -457.457338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.457338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047152 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -119.853 Base-Backbone interact. energy: 0.739 local terms energy: -126.316392 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -34.079 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -460.473597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.443706 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -122.537 Base-Backbone interact. energy: 0.925 local terms energy: -119.024633 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -434.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155541 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -126.816 Base-Backbone interact. energy: 0.959 local terms energy: -109.642696 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 3.913 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -584.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968232 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.731 local terms energy: -161.547197 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -571.721501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054093 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.000 local terms energy: -157.938569 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -559.562934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815751 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.339 local terms energy: -167.567158 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -555.646888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111816 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.004 local terms energy: -152.371954 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -511.941782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269717 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -136.607 Base-Backbone interact. energy: -1.439 local terms energy: -143.888674 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -37.167 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -499.523698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.523698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.820419 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -132.748 Base-Backbone interact. energy: 1.058 local terms energy: -136.376521 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -497.616084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046088 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -144.759 Base-Backbone interact. energy: -1.201 local terms energy: -118.949934 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -465.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.916278 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.450 local terms energy: -119.431320 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -461.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.869508 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -124.993 Base-Backbone interact. energy: 6.468 local terms energy: -129.726556 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.767 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -450.876483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.876483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.111429 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.525 local terms energy: -113.243482 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -30.859 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -580.506740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679703 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.002 local terms energy: -162.332748 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -580.962735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.044582 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.007 local terms energy: -169.946165 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -555.837014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165195 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.009 local terms energy: -165.380226 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -554.613288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749963 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.002 local terms energy: -149.176774 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -505.451036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.451036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.268020 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -140.386 Base-Backbone interact. energy: -1.689 local terms energy: -137.098409 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -38.292 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -509.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.335453 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -146.574 Base-Backbone interact. energy: 5.538 local terms energy: -143.726261 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 3.605 (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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -494.090239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482734 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -134.983 Base-Backbone interact. energy: -1.038 local terms energy: -137.445712 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -447.551147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897910 (E_RNA) where: Base-Base interactions energy: -328.696 where: short stacking energy: -125.185 Base-Backbone interact. energy: 0.329 local terms energy: -120.530543 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -470.065661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.065661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.503020 (E_RNA) where: Base-Base interactions energy: -344.086 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.734 local terms energy: -126.683114 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -444.746285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.664371 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -119.472 Base-Backbone interact. energy: 0.658 local terms energy: -129.096915 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -572.662602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.662602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999101 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.083 local terms energy: -151.265214 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -574.292399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379911 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.395 local terms energy: -161.312122 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.259 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -557.459446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596558 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.305 local terms energy: -156.794526 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.865 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: 361 Temperature: 1.050000 Total energy: -561.012708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664681 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.007 local terms energy: -157.683045 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.710 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: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -534.697963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033064 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -151.585 Base-Backbone interact. energy: -1.199 local terms energy: -132.364979 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -516.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220343 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -143.502 Base-Backbone interact. energy: 0.113 local terms energy: -141.674999 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -38.743 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -504.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.482580 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -137.352 Base-Backbone interact. energy: -1.945 local terms energy: -130.701577 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -477.895906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.895906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340706 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.057 local terms energy: -113.238904 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -35.576 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -460.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.503165 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.698 local terms energy: -128.816681 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -35.607 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -430.739832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.739832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460108 (E_RNA) where: Base-Base interactions energy: -313.491 where: short stacking energy: -106.547 Base-Backbone interact. energy: 0.020 local terms energy: -119.989366 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -586.174047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523287 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.889890 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -580.603110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628922 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.291 local terms energy: -165.447892 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -563.147831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315606 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -149.226598 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -562.159038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445739 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.893225 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -523.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220145 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -142.783 Base-Backbone interact. energy: -1.954 local terms energy: -150.364813 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -495.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731992 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -131.252 Base-Backbone interact. energy: 1.978 local terms energy: -133.824290 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -34.573 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -487.398711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744813 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -134.251 Base-Backbone interact. energy: 0.541 local terms energy: -118.388619 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -505.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.013547 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -133.850 Base-Backbone interact. energy: 0.887 local terms energy: -135.324438 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -473.112819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.717388 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.494 local terms energy: -128.555020 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -35.153 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -424.250257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034331 (E_RNA) where: Base-Base interactions energy: -309.851 where: short stacking energy: -110.866 Base-Backbone interact. energy: 1.170 local terms energy: -118.353595 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -583.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504245 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.042 local terms energy: -169.079261 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -571.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112086 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.004 local terms energy: -163.219316 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -568.649207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813743 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.003 local terms energy: -157.885672 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -554.011111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226009 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.004 local terms energy: -147.759783 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.215 (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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -519.208168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794244 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.477 local terms energy: -145.070142 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -497.840517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553346 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -132.432 Base-Backbone interact. energy: 1.475 local terms energy: -126.406109 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -31.465 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -494.873064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504058 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.227 local terms energy: -121.362623 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -493.714512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.714512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292791 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -141.450 Base-Backbone interact. energy: 2.465 local terms energy: -131.641921 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.967 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -468.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.695750 (E_RNA) where: Base-Base interactions energy: -338.785 where: short stacking energy: -127.054 Base-Backbone interact. energy: -1.292 local terms energy: -131.633762 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -448.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617435 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -120.242 Base-Backbone interact. energy: 1.056 local terms energy: -119.824805 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -578.328824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414794 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.829201 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -575.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048391 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.035 local terms energy: -166.730067 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.858 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -570.338014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850401 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.034 local terms energy: -158.383697 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -548.798892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037832 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.019 local terms energy: -150.479885 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.924 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -529.164343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788919 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -145.023 Base-Backbone interact. energy: 1.526 local terms energy: -140.399319 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -497.602038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346272 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -133.639 Base-Backbone interact. energy: 0.946 local terms energy: -127.192299 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -35.039 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -479.946970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.876821 (E_RNA) where: Base-Base interactions energy: -356.648 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.423 local terms energy: -123.806050 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -480.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883619 (E_RNA) where: Base-Base interactions energy: -364.035 where: short stacking energy: -148.290 Base-Backbone interact. energy: 7.345 local terms energy: -125.193107 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -475.418130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117569 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -123.220 Base-Backbone interact. energy: 0.627 local terms energy: -135.951585 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -476.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264160 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -135.244 Base-Backbone interact. energy: 1.801 local terms energy: -125.813049 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -583.425997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556806 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.616 local terms energy: -164.147758 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -573.866561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151567 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.001 local terms energy: -162.561454 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -46.409 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -561.151774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350588 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.065 local terms energy: -159.672575 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -523.884085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370139 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -149.974 Base-Backbone interact. energy: 1.807 local terms energy: -140.224806 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -35.041 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.590536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.590536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931565 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -152.475 Base-Backbone interact. energy: 0.110 local terms energy: -157.494528 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -496.173613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699354 (E_RNA) where: Base-Base interactions energy: -367.181 where: short stacking energy: -133.884 Base-Backbone interact. energy: 0.286 local terms energy: -129.805052 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.354 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: 365 Temperature: 1.200000 Total energy: -489.075720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.075720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.591677 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.395 local terms energy: -126.438299 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -473.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.775310 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.303 local terms energy: -125.141866 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -479.825764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.032350 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -122.747 Base-Backbone interact. energy: -1.103 local terms energy: -143.529309 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.207 (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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.623746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.623746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140937 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -131.543 Base-Backbone interact. energy: 1.432 local terms energy: -115.541799 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -576.411007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437426 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.568888 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -560.206471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469478 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.007 local terms energy: -153.923764 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -51.145 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -564.898089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183730 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.803469 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -511.683729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794831 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -142.280 Base-Backbone interact. energy: -1.067 local terms energy: -134.278639 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -536.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093138 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.461 local terms energy: -145.153235 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -507.059555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.059555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250876 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -141.542 Base-Backbone interact. energy: 0.651 local terms energy: -129.824355 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -35.190 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -485.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913302 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -137.025 Base-Backbone interact. energy: 1.030 local terms energy: -125.913480 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -487.687527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033482 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.319 local terms energy: -122.325704 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -457.825922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.825922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.771988 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.458 local terms energy: -131.714357 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -434.149493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.149493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.945097 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -127.738 Base-Backbone interact. energy: 1.657 local terms energy: -104.751925 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -578.140188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416264 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.002 local terms energy: -165.402347 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -576.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076698 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.117 local terms energy: -169.262757 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -571.557053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860986 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.696 local terms energy: -162.656764 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -539.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.973073 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.025 local terms energy: -148.885351 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -523.753311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698565 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.304 local terms energy: -137.375280 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -35.824 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -510.928970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720562 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.276 local terms energy: -124.182625 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -514.640893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.640893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204720 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -143.972 Base-Backbone interact. energy: 0.475 local terms energy: -141.660100 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -484.963073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.963073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699329 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -135.953 Base-Backbone interact. energy: 2.559 local terms energy: -133.431596 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -35.115 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -461.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.466437 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -131.070 Base-Backbone interact. energy: -1.217 local terms energy: -116.963097 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -451.085174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.085174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.517544 (E_RNA) where: Base-Base interactions energy: -331.412 where: short stacking energy: -125.588 Base-Backbone interact. energy: 0.278 local terms energy: -121.383638 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -578.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937532 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.240 local terms energy: -160.346836 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.239 (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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -580.907434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061033 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.049 local terms energy: -161.320837 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -559.145107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537193 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.731 local terms energy: -151.913343 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -548.298612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490136 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.021 local terms energy: -154.856472 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.534 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -515.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714866 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.351 local terms energy: -139.394679 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -503.514459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.514459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641808 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.364 local terms energy: -132.944935 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -483.380752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.380752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.507390 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -127.322 Base-Backbone interact. energy: 0.638 local terms energy: -134.458265 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.431419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015203 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -132.852 Base-Backbone interact. energy: 3.151 local terms energy: -127.933737 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -32.701 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -480.793242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598751 (E_RNA) where: Base-Base interactions energy: -347.037 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.195 local terms energy: -135.367040 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -446.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.808302 (E_RNA) where: Base-Base interactions energy: -329.523 where: short stacking energy: -116.087 Base-Backbone interact. energy: 0.358 local terms energy: -118.642522 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -34.556 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -575.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064952 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.002 local terms energy: -160.203036 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -570.521028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016668 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.131 local terms energy: -161.358755 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -561.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878819 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.007 local terms energy: -163.983902 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -552.863853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.309384 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.002 local terms energy: -151.792537 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -519.401969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851806 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.699 local terms energy: -136.149384 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -514.559295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833651 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.708 local terms energy: -130.981345 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -33.749 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -478.532647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.532647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.048630 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -135.545 Base-Backbone interact. energy: -1.705 local terms energy: -135.458644 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -481.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202718 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -127.286 Base-Backbone interact. energy: 1.708 local terms energy: -128.989859 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -481.693682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.100372 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.648 local terms energy: -120.642764 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -34.660 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -448.265411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.265411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.235187 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.069 local terms energy: -125.065754 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -579.799327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240895 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.282 local terms energy: -167.643322 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.884 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -574.149943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619894 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.090861 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -575.138732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349083 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.005 local terms energy: -162.886720 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -560.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135303 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -151.888287 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -533.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197993 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.805 local terms energy: -146.964838 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -519.022415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.022415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793461 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -140.261 Base-Backbone interact. energy: 0.837 local terms energy: -147.248211 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -484.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731045 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -140.514 Base-Backbone interact. energy: -2.269 local terms energy: -131.494272 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -483.889777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.889777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849251 (E_RNA) where: Base-Base interactions energy: -348.779 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.266 local terms energy: -136.804701 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -34.714 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -458.314689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718052 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -125.639 Base-Backbone interact. energy: 2.782 local terms energy: -124.519202 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -454.645708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519412 (E_RNA) where: Base-Base interactions energy: -338.991 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.356 local terms energy: -118.172208 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.094 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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -584.662448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907139 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -174.597 Base-Backbone interact. energy: -1.163 local terms energy: -156.769288 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -584.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925898 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.123 local terms energy: -161.372901 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -561.019026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215059 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.222780 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -529.072990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917178 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -148.007 Base-Backbone interact. energy: -1.128 local terms energy: -137.938682 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -42.787 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -548.629512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976151 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.469 local terms energy: -151.701773 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -503.237190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954489 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -137.344 Base-Backbone interact. energy: 0.696 local terms energy: -134.540681 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -35.164 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -466.798844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.142061 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -123.683 Base-Backbone interact. energy: 0.498 local terms energy: -126.413329 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -26.001 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -455.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091191 (E_RNA) where: Base-Base interactions energy: -332.869 where: short stacking energy: -121.282 Base-Backbone interact. energy: 0.122 local terms energy: -123.344307 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -32.667 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: 371 Temperature: 1.300000 Total energy: -469.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.438462 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -126.607 Base-Backbone interact. energy: 1.509 local terms energy: -121.044588 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -32.607 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -457.287329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.287329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476809 (E_RNA) where: Base-Base interactions energy: -333.223 where: short stacking energy: -115.615 Base-Backbone interact. energy: 0.717 local terms energy: -125.971096 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -34.499 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -581.990667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204350 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.124 local terms energy: -164.267350 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.938 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: 372 Temperature: 0.950000 Total energy: -568.562798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696511 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.377 local terms energy: -159.497210 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -49.894 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -563.420047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564035 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.001 local terms energy: -150.628937 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -514.552619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.552619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582117 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -145.727 Base-Backbone interact. energy: 0.499 local terms energy: -141.235799 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.180 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: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -522.482757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006100 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -148.124 Base-Backbone interact. energy: 1.506 local terms energy: -130.510741 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -40.734 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -546.959195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162582 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.025 local terms energy: -145.302133 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -490.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018427 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -132.715 Base-Backbone interact. energy: 0.195 local terms energy: -132.946788 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.129 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -476.703503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320589 (E_RNA) where: Base-Base interactions energy: -340.845 where: short stacking energy: -127.728 Base-Backbone interact. energy: 0.827 local terms energy: -138.302612 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -437.334856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.106704 (E_RNA) where: Base-Base interactions energy: -320.318 where: short stacking energy: -125.081 Base-Backbone interact. energy: 1.118 local terms energy: -120.906425 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -448.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576663 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.387 local terms energy: -113.002198 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -27.650 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -582.784178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911995 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.002 local terms energy: -163.514238 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -566.462744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932755 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.003 local terms energy: -166.852961 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -558.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.781562 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.004 local terms energy: -163.628650 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.711 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -532.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610485 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.294 local terms energy: -146.695638 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -515.698939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208547 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -137.748 Base-Backbone interact. energy: 0.544 local terms energy: -143.388082 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -536.793598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164245 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.005 local terms energy: -143.246325 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -493.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684825 (E_RNA) where: Base-Base interactions energy: -357.306 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.885 local terms energy: -139.493561 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -468.227460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.227460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.560613 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.577 local terms energy: -129.426193 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -445.170271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.891807 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -124.031 Base-Backbone interact. energy: 0.372 local terms energy: -117.893287 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -468.000863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.000863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.514177 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -118.746 Base-Backbone interact. energy: 0.114 local terms energy: -128.072381 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -34.447 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -576.876874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540456 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.003 local terms energy: -163.257810 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.964 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -570.467292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687554 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.062 local terms energy: -153.500061 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.680 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: 374 Temperature: 1.000000 Total energy: -558.832169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926996 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.003 local terms energy: -155.464001 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.800 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -525.158551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.158551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583620 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.775 local terms energy: -141.828105 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -554.990348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368389 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.158634 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -508.665182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177659 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.102 local terms energy: -140.139477 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -496.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459279 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -138.651 Base-Backbone interact. energy: 0.679 local terms energy: -123.062667 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -6.919 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.742 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -460.980997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525754 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.963 local terms energy: -115.837046 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -463.446669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.896761 (E_RNA) where: Base-Base interactions energy: -342.709 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.212 local terms energy: -121.975654 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -34.003 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -421.985422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905668 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -112.128 Base-Backbone interact. energy: -1.162 local terms energy: -110.195657 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -572.000229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324510 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.034 local terms energy: -158.324972 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -556.570618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.570618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305392 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.079 local terms energy: -156.107812 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -46.774 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -552.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467014 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -158.899 Base-Backbone interact. energy: 1.618 local terms energy: -147.996185 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -549.895562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.543624 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.087 local terms energy: -152.371520 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.959 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -528.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004771 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.814 local terms energy: -149.274047 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -496.847668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.847668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053220 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -136.687 Base-Backbone interact. energy: 1.875 local terms energy: -140.910210 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.817 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -497.855268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771225 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.119 local terms energy: -117.912783 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.479 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -473.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.177487 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.257 local terms energy: -126.332069 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -441.536491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.089255 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -120.594 Base-Backbone interact. energy: 3.277 local terms energy: -128.557922 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -443.225886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.225886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.553089 (E_RNA) where: Base-Base interactions energy: -335.660 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.481 local terms energy: -114.940716 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -574.289403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.289403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517030 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.187 local terms energy: -169.694849 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -566.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263635 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.000 local terms energy: -161.472240 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -567.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680577 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.294 local terms energy: -156.072328 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.038 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -550.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688802 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.024 local terms energy: -148.143446 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -516.319676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367448 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.112 local terms energy: -145.082608 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -37.521 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -503.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766437 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.951 local terms energy: -147.064338 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 2.894 (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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -489.072712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.391884 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -135.357 Base-Backbone interact. energy: 3.988 local terms energy: -134.927051 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -486.886339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696082 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.218 local terms energy: -131.036474 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.498 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -484.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.716425 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -135.602 Base-Backbone interact. energy: 2.733 local terms energy: -131.258703 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -431.958534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.958534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.210270 (E_RNA) where: Base-Base interactions energy: -313.020 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.620 local terms energy: -119.570944 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -32.868 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -585.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875880 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.033 local terms energy: -167.263945 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -576.332811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691922 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -160.224604 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -569.708801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.268622 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.000 local terms energy: -163.050518 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -539.007717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318841 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -147.303198 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -523.012213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.995655 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -142.513 Base-Backbone interact. energy: 0.190 local terms energy: -145.735659 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -38.063 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -513.631633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150696 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -142.297 Base-Backbone interact. energy: 0.134 local terms energy: -139.736156 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -493.285563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.285563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706790 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -128.643 Base-Backbone interact. energy: 0.606 local terms energy: -139.298873 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -476.066276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822876 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.057 local terms energy: -134.106186 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -466.284084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.162201 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.952 local terms energy: -125.369718 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -432.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.020684 (E_RNA) where: Base-Base interactions energy: -330.283 where: short stacking energy: -126.194 Base-Backbone interact. energy: 1.232 local terms energy: -107.969541 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -575.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292655 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -163.484 Base-Backbone interact. energy: 1.933 local terms energy: -162.501523 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -578.476613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643125 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.000 local terms energy: -165.791712 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.022 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -564.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887400 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.003 local terms energy: -155.686904 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -550.401590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650922 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.005 local terms energy: -145.206773 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.260 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -527.764337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.517556 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.363 local terms energy: -144.105790 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -507.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427554 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -145.344 Base-Backbone interact. energy: 0.513 local terms energy: -132.600457 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -477.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.306043 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -124.989 Base-Backbone interact. energy: 0.774 local terms energy: -131.199479 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -31.450 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -458.750033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831916 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.875 local terms energy: -130.821386 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -492.185207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.575501 (E_RNA) where: Base-Base interactions energy: -362.716 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.529 local terms energy: -129.330621 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -30.501 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -429.500002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.500002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.265145 (E_RNA) where: Base-Base interactions energy: -311.992 where: short stacking energy: -113.812 Base-Backbone interact. energy: -1.046 local terms energy: -123.227728 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 6.765 (S_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: 379 Temperature: 0.900000 Total energy: -587.343937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878916 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.574 local terms energy: -174.192164 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -566.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468578 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.003 local terms energy: -156.389605 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -571.215368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506560 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.014 local terms energy: -162.693189 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -549.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406084 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.861 local terms energy: -156.986748 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -513.580228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805264 (E_RNA) where: Base-Base interactions energy: -370.062 where: short stacking energy: -142.063 Base-Backbone interact. energy: 0.063 local terms energy: -147.806533 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.035 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -515.403774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.403774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453204 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -143.863 Base-Backbone interact. energy: -1.969 local terms energy: -137.996659 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -484.946544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.025972 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.969 local terms energy: -130.012885 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -470.500135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705388 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -124.650 Base-Backbone interact. energy: 0.210 local terms energy: -124.247767 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -471.497556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.497556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.880786 (E_RNA) where: Base-Base interactions energy: -358.123 where: short stacking energy: -136.670 Base-Backbone interact. energy: 2.405 local terms energy: -116.162525 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -34.967 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -411.142400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.571905 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -105.738 Base-Backbone interact. energy: 1.172 local terms energy: -118.752804 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 3.430 (S_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: 380 Temperature: 0.900000 Total energy: -578.659929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150839 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.062 local terms energy: -156.348699 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -562.342608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788881 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.002 local terms energy: -170.545151 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -568.707365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.157100 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.718248 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.023 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -556.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909204 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.003 local terms energy: -155.215435 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -46.687 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -516.139729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.683212 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -145.793 Base-Backbone interact. energy: -1.225 local terms energy: -129.107893 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -34.424 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -501.429724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803177 (E_RNA) where: Base-Base interactions energy: -367.142 where: short stacking energy: -132.481 Base-Backbone interact. energy: 0.433 local terms energy: -136.094268 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -494.699989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.699989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209923 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -130.538 Base-Backbone interact. energy: -1.479 local terms energy: -131.698567 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -484.270276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599059 (E_RNA) where: Base-Base interactions energy: -354.060 where: short stacking energy: -130.591 Base-Backbone interact. energy: -1.048 local terms energy: -130.490558 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -471.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910892 (E_RNA) where: Base-Base interactions energy: -347.411 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.121 local terms energy: -128.378970 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -393.339405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.365715 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -99.762 Base-Backbone interact. energy: 2.534 local terms energy: -114.123657 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -576.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622539 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.377 local terms energy: -160.733505 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -571.968196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151983 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.001 local terms energy: -167.265040 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -556.719720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813218 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.123 local terms energy: -153.843730 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -545.536139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739280 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.016 local terms energy: -142.760732 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -513.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870423 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.253 local terms energy: -146.058068 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -485.566787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560643 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -137.677 Base-Backbone interact. energy: 0.351 local terms energy: -130.205062 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -32.699 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: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -485.377055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.468103 (E_RNA) where: Base-Base interactions energy: -346.581 where: short stacking energy: -129.731 Base-Backbone interact. energy: -1.619 local terms energy: -139.267945 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -491.465216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847808 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -129.649 Base-Backbone interact. energy: -1.207 local terms energy: -129.761045 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -475.312627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.634841 (E_RNA) where: Base-Base interactions energy: -345.375 where: short stacking energy: -125.662 Base-Backbone interact. energy: 5.793 local terms energy: -137.053141 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -407.830327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.830327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.657980 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.238 local terms energy: -114.433822 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -581.275365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360855 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.009 local terms energy: -167.297337 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.994 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: 382 Temperature: 0.950000 Total energy: -575.791181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062934 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.001 local terms energy: -160.925620 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -573.173182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301731 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.005 local terms energy: -163.874792 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -560.229564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136820 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.322 local terms energy: -155.762739 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.793 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -516.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501906 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.131 local terms energy: -136.021134 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -512.147391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.147391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910826 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.674 local terms energy: -145.490783 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -502.552665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014770 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -140.001 Base-Backbone interact. energy: -1.397 local terms energy: -130.897729 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.055 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -483.218118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.218118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586173 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.498 local terms energy: -118.978687 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -35.177 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -477.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.330302 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.513 local terms energy: -124.727863 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -35.218 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -404.621300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.621300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.296151 (E_RNA) where: Base-Base interactions energy: -306.835 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.066 local terms energy: -105.395117 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 7.675 (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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -587.805956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873209 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.326 local terms energy: -170.994201 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -562.412399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574178 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.044 local terms energy: -149.227960 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -561.888203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032972 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -161.585 Base-Backbone interact. energy: 2.457 local terms energy: -152.110438 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.434 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -503.730122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049263 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.318 local terms energy: -139.051458 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -558.344417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476870 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.002 local terms energy: -155.895585 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -513.636172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526423 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.811 local terms energy: -134.705545 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.103 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -490.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652209 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -129.729 Base-Backbone interact. energy: 0.067 local terms energy: -128.991958 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -32.020 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -476.164999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.238035 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.272 local terms energy: -132.841476 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.024 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -448.055434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.089121 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.195 local terms energy: -122.671281 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.715 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -406.069309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.069309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852442 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -114.038 Base-Backbone interact. energy: 0.036 local terms energy: -115.869503 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -568.452137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740664 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.336 local terms energy: -156.975452 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -573.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157040 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.628581 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -557.778878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527302 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.402 local terms energy: -164.866613 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.484 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -517.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601831 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -142.749 Base-Backbone interact. energy: 0.167 local terms energy: -142.234785 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.054 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -547.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667120 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.434365 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -501.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196295 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -141.186 Base-Backbone interact. energy: -2.536 local terms energy: -123.331551 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -501.247791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981294 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -135.741 Base-Backbone interact. energy: 2.085 local terms energy: -137.264308 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 2.734 (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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -493.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.260996 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.199 local terms energy: -124.966895 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -445.044094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.967205 (E_RNA) where: Base-Base interactions energy: -320.488 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.187 local terms energy: -128.292517 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -410.907034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.907034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938205 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.243 local terms energy: -110.781061 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -577.564390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700125 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.001 local terms energy: -167.060161 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -574.948704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315083 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -155.039675 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.319 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -553.644068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750502 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.010 local terms energy: -148.339480 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.941 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -552.120294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489963 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.298 local terms energy: -147.792435 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -505.312416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.312416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.915358 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.731 local terms energy: -139.629544 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -501.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361790 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.398 local terms energy: -136.221628 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -500.728185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938233 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.223 local terms energy: -133.438018 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -446.180926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.754694 (E_RNA) where: Base-Base interactions energy: -328.609 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.657 local terms energy: -120.489075 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -473.823545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051864 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -119.863 Base-Backbone interact. energy: 0.249 local terms energy: -141.455480 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -37.999 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -436.254618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.436796 (E_RNA) where: Base-Base interactions energy: -329.652 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.392 local terms energy: -109.392584 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -575.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511792 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.244 local terms energy: -160.340566 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -570.508437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768669 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.495 local terms energy: -162.272075 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -561.142864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409618 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.084 local terms energy: -153.312121 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.436 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -561.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591732 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.004 local terms energy: -153.297233 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -519.824768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.483227 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -138.571 Base-Backbone interact. energy: 0.166 local terms energy: -138.273617 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -496.915718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.915718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298805 (E_RNA) where: Base-Base interactions energy: -359.980 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.771 local terms energy: -137.674059 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -470.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.028893 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -124.486 Base-Backbone interact. energy: 0.795 local terms energy: -124.575235 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -468.270774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.270774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.730023 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -126.036 Base-Backbone interact. energy: -1.861 local terms energy: -118.846046 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -31.322 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -447.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897987 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.060 local terms energy: -116.362113 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -455.668630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.668630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147122 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.979 local terms energy: -111.188105 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -578.148780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316540 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.165 local terms energy: -164.246058 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -567.646273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871240 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.003 local terms energy: -162.339576 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.409 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -562.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500461 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.030 local terms energy: -159.280409 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -528.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663513 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.490 local terms energy: -144.124349 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -533.738626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.738626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089099 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.007 local terms energy: -138.742325 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -505.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577038 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -131.126 Base-Backbone interact. energy: 1.844 local terms energy: -137.304235 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -488.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.618650 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -130.738 Base-Backbone interact. energy: -1.414 local terms energy: -121.639859 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -460.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.939633 (E_RNA) where: Base-Base interactions energy: -337.597 where: short stacking energy: -133.870 Base-Backbone interact. energy: 2.748 local terms energy: -129.090421 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -476.121651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.458586 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.462 local terms energy: -123.271184 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -448.685086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.685086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.761868 (E_RNA) where: Base-Base interactions energy: -337.143 where: short stacking energy: -122.916 Base-Backbone interact. energy: -1.118 local terms energy: -112.500675 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -576.080974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440096 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.038 local terms energy: -158.091171 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -581.911831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200342 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.163 local terms energy: -162.075572 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -45.463 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: 388 Temperature: 1.000000 Total energy: -569.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740134 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.012 local terms energy: -155.920816 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -531.691457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917983 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -144.068 Base-Backbone interact. energy: -1.615 local terms energy: -135.782415 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.933 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: 388 Temperature: 1.100000 Total energy: -522.955319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.955319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454777 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -144.665 Base-Backbone interact. energy: 1.486 local terms energy: -137.269596 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.769 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -515.166351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.166351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.552304 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.030 local terms energy: -131.771192 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -489.282443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.786941 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -134.682 Base-Backbone interact. energy: 1.293 local terms energy: -124.524362 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -463.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512961 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -135.214 Base-Backbone interact. energy: 2.831 local terms energy: -123.004909 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -436.325656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.325656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.070349 (E_RNA) where: Base-Base interactions energy: -328.951 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.751 local terms energy: -112.368799 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -431.183588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.183588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.751193 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -114.566 Base-Backbone interact. energy: -1.632 local terms energy: -110.036683 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -573.151098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415116 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.043 local terms energy: -162.075431 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -579.950484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416351 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.006 local terms energy: -156.883028 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -562.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413345 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.023 local terms energy: -157.857584 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -525.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.843600 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.678 local terms energy: -142.669447 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -522.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025670 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -140.760 Base-Backbone interact. energy: -1.228 local terms energy: -133.813958 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -37.949 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -506.735712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.874066 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.094 local terms energy: -132.183473 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -499.749004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688483 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.778 local terms energy: -123.774688 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -460.776663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.776663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.588191 (E_RNA) where: Base-Base interactions energy: -338.929 where: short stacking energy: -129.715 Base-Backbone interact. energy: 0.461 local terms energy: -128.119805 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -457.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897591 (E_RNA) where: Base-Base interactions energy: -338.725 where: short stacking energy: -122.203 Base-Backbone interact. energy: 1.536 local terms energy: -124.708059 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -455.537653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.537653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.444478 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -127.557 Base-Backbone interact. energy: 0.567 local terms energy: -123.114197 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -586.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985616 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.001 local terms energy: -167.310273 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -575.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114091 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.000 local terms energy: -163.176758 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.397 (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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -558.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539636 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.028 local terms energy: -152.338334 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -499.787386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.787386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922022 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -139.368 Base-Backbone interact. energy: 1.312 local terms energy: -130.898986 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -526.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678583 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.042 local terms energy: -140.738191 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -503.053094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833573 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -141.819 Base-Backbone interact. energy: 1.961 local terms energy: -138.140774 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 3.780 (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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -471.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423450 (E_RNA) where: Base-Base interactions energy: -338.265 where: short stacking energy: -131.680 Base-Backbone interact. energy: 1.417 local terms energy: -137.575661 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -468.949029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.320374 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -130.983 Base-Backbone interact. energy: 0.328 local terms energy: -119.776296 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -452.487963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957136 (E_RNA) where: Base-Base interactions energy: -330.247 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.331 local terms energy: -124.378821 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -453.542403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765422 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -122.124 Base-Backbone interact. energy: 0.862 local terms energy: -128.593878 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.739 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -579.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.237745 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.043 local terms energy: -166.021633 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.460 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -580.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526936 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.612 local terms energy: -160.546667 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -568.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792155 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.003 local terms energy: -164.135267 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -543.744073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861745 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.002 local terms energy: -143.874350 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -517.249368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.816204 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -134.574 Base-Backbone interact. energy: 1.927 local terms energy: -142.067585 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -517.496734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105328 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.261 local terms energy: -143.461096 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -475.593953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.573677 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.254 local terms energy: -132.087887 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -494.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.477565 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -123.908 Base-Backbone interact. energy: 0.527 local terms energy: -139.179476 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -36.738 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -439.297121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.297121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.351934 (E_RNA) where: Base-Base interactions energy: -323.665 where: short stacking energy: -121.998 Base-Backbone interact. energy: -1.269 local terms energy: -116.417376 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -441.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.343444 (E_RNA) where: Base-Base interactions energy: -308.405 where: short stacking energy: -114.241 Base-Backbone interact. energy: -1.598 local terms energy: -134.340603 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -582.845243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846594 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.102 local terms energy: -162.289456 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -573.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105766 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.008 local terms energy: -165.589800 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -568.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353318 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.176 local terms energy: -158.399593 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -542.851877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168569 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.047 local terms energy: -144.672483 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -519.704021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.704021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174804 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.063 local terms energy: -141.667022 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -501.311970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833530 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.763 local terms energy: -132.323239 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -34.277 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -510.085874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.085874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590189 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -138.172 Base-Backbone interact. energy: 1.910 local terms energy: -136.340259 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -448.269984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.794360 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -124.399 Base-Backbone interact. energy: 0.062 local terms energy: -120.978869 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 2.524 (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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -451.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.559938 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -127.865 Base-Backbone interact. energy: 0.216 local terms energy: -108.829881 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -443.726906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932577 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -118.980 Base-Backbone interact. energy: 6.649 local terms energy: -111.082468 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -29.693 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -576.840138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084108 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.211 local terms energy: -155.420582 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -568.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919894 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.242 local terms energy: -157.015942 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -557.188178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529210 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.061745 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -46.212 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -543.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.210733 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.015 local terms energy: -154.001983 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -516.195550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.195550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.695390 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -136.956 Base-Backbone interact. energy: 4.227 local terms energy: -137.561032 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -523.260738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689020 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -148.363 Base-Backbone interact. energy: 0.730 local terms energy: -129.310879 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -491.115151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.040417 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -135.715 Base-Backbone interact. energy: 2.240 local terms energy: -139.243972 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -447.219828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.636749 (E_RNA) where: Base-Base interactions energy: -335.701 where: short stacking energy: -120.087 Base-Backbone interact. energy: 2.194 local terms energy: -116.129486 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -26.965 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -463.341468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.341468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426356 (E_RNA) where: Base-Base interactions energy: -341.991 where: short stacking energy: -131.022 Base-Backbone interact. energy: 0.856 local terms energy: -124.291564 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -439.095046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.095046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.902705 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.206 local terms energy: -120.773493 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -582.017672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447676 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.021 local terms energy: -165.998834 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -572.072297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415989 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.000 local terms energy: -160.721419 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.377 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -566.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665033 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.006 local terms energy: -152.472763 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -548.934201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669386 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -156.126 Base-Backbone interact. energy: 2.681 local terms energy: -157.558960 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.777 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -510.153497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444316 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -146.880 Base-Backbone interact. energy: 1.760 local terms energy: -134.321945 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -510.309167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708332 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -140.261 Base-Backbone interact. energy: -1.777 local terms energy: -133.454967 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -492.378989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012648 (E_RNA) where: Base-Base interactions energy: -357.055 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.440 local terms energy: -136.517967 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -474.582829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.582829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933234 (E_RNA) where: Base-Base interactions energy: -344.430 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.067 local terms energy: -133.436546 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 3.350 (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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -455.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059932 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -123.793 Base-Backbone interact. energy: 0.738 local terms energy: -124.835429 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -431.203647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.203647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186343 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.266 local terms energy: -111.684229 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -583.851867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190897 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.282 local terms energy: -171.163619 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -577.803514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906335 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.023 local terms energy: -170.223755 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.899 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -567.355213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530235 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.143 local terms energy: -166.176981 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -48.890 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -554.611765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661275 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.167 local terms energy: -150.233434 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -50.175 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -510.552361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042327 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -146.202 Base-Backbone interact. energy: 0.059 local terms energy: -131.226371 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -37.309 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -510.431213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926108 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.643 local terms energy: -134.220050 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -499.961386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.961386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620289 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -137.709 Base-Backbone interact. energy: 0.301 local terms energy: -124.604985 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -467.773746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.773746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695835 (E_RNA) where: Base-Base interactions energy: -341.503 where: short stacking energy: -128.061 Base-Backbone interact. energy: 0.616 local terms energy: -129.808251 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.139 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -448.936037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.936037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405361 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -118.939 Base-Backbone interact. energy: -0.351 local terms energy: -121.139290 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -443.098972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.098972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.942732 (E_RNA) where: Base-Base interactions energy: -320.892 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.197 local terms energy: -124.853724 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -39.032 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -586.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222450 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.283 local terms energy: -169.313843 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.746686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133414 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.249 local terms energy: -163.140549 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -564.411508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677289 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -161.899 Base-Backbone interact. energy: -1.198 local terms energy: -161.441207 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.355 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -569.350225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397673 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -156.518676 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -517.633408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058649 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.236 local terms energy: -144.397697 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -513.125266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.373328 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -148.291 Base-Backbone interact. energy: -2.378 local terms energy: -134.555129 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -475.294044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.294044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186994 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.027 local terms energy: -120.117916 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -486.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.188065 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -143.401 Base-Backbone interact. energy: 0.336 local terms energy: -126.094471 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -461.740709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.740709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.445880 (E_RNA) where: Base-Base interactions energy: -345.637 where: short stacking energy: -130.215 Base-Backbone interact. energy: 0.059 local terms energy: -116.867862 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -33.042 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -450.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.949367 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.081 local terms energy: -124.398688 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -582.825575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182804 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.005 local terms energy: -165.840781 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -584.351231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499936 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.005 local terms energy: -172.252682 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.534 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -551.180576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377761 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.210 local terms energy: -157.842081 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.172 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -555.244514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.427054 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.000 local terms energy: -159.177605 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -50.815 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -505.783241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.783241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.492959 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -136.830 Base-Backbone interact. energy: -1.459 local terms energy: -138.806170 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -482.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622650 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -127.237 Base-Backbone interact. energy: 0.880 local terms energy: -138.239305 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -478.766843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.766843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460929 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -142.655 Base-Backbone interact. energy: 2.142 local terms energy: -125.072591 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -462.949452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.949452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.612065 (E_RNA) where: Base-Base interactions energy: -346.527 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.975 local terms energy: -118.109665 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -464.906096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.576423 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -126.658 Base-Backbone interact. energy: 0.121 local terms energy: -126.887811 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -455.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014131 (E_RNA) where: Base-Base interactions energy: -331.276 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.728 local terms energy: -125.010670 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.590 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -583.236186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.236186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303978 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.002 local terms energy: -162.392061 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -574.358187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459494 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.003 local terms energy: -160.044738 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -574.377353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528262 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -165.912412 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -552.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114480 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.471 local terms energy: -160.751860 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -491.075346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672015 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.774 local terms energy: -136.682392 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -32.037 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -518.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764287 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.003 local terms energy: -133.110084 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -485.357528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.357528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.658721 (E_RNA) where: Base-Base interactions energy: -358.748 where: short stacking energy: -137.688 Base-Backbone interact. energy: -1.203 local terms energy: -128.289662 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -452.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243389 (E_RNA) where: Base-Base interactions energy: -324.608 where: short stacking energy: -117.724 Base-Backbone interact. energy: 0.192 local terms energy: -128.827475 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -447.414269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.414269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.211897 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.144 local terms energy: -117.533582 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -444.524686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.734102 (E_RNA) where: Base-Base interactions energy: -319.238 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.573 local terms energy: -127.922898 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.483 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -579.195054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365933 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.052 local terms energy: -164.493712 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -557.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620979 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.003 local terms energy: -147.499445 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -568.625899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919372 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.012 local terms energy: -168.610329 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -546.026400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888672 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.242 local terms energy: -153.258431 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.682 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -507.249037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.249037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823647 (E_RNA) where: Base-Base interactions energy: -366.049 where: short stacking energy: -140.135 Base-Backbone interact. energy: -1.275 local terms energy: -140.760596 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -512.075624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742531 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.281 local terms energy: -137.659745 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -491.818694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.685335 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -133.991 Base-Backbone interact. energy: 1.528 local terms energy: -135.270278 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -475.386294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613912 (E_RNA) where: Base-Base interactions energy: -344.682 where: short stacking energy: -128.868 Base-Backbone interact. energy: -1.248 local terms energy: -130.683395 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -445.621771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.621771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.991653 (E_RNA) where: Base-Base interactions energy: -320.558 where: short stacking energy: -115.648 Base-Backbone interact. energy: -2.056 local terms energy: -125.378153 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 2.370 (S_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: 399 Temperature: 1.350000 Total energy: -444.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.098109 (E_RNA) where: Base-Base interactions energy: -310.789 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.297 local terms energy: -136.012401 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -575.381593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492461 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.026 local terms energy: -158.332528 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -564.690060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421649 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -157.850631 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.820 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -572.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.789166 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.202 local terms energy: -159.354773 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.555 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: 400 Temperature: 1.050000 Total energy: -555.756108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083572 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -154.983 Base-Backbone interact. energy: 0.617 local terms energy: -157.080095 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -507.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203644 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.073 local terms energy: -129.248530 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.556 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -484.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.164722 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.760 local terms energy: -124.049640 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -488.523065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.470602 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.290 local terms energy: -127.897300 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -485.529919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.529919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650567 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -136.891 Base-Backbone interact. energy: 1.229 local terms energy: -132.243701 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -444.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.647208 (E_RNA) where: Base-Base interactions energy: -324.220 where: short stacking energy: -118.756 Base-Backbone interact. energy: -1.069 local terms energy: -121.357431 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -30.755 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -422.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043535 (E_RNA) where: Base-Base interactions energy: -297.451 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.152 local terms energy: -132.440674 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -578.593752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.739824 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.017 local terms energy: -173.703235 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.146 (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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -567.583424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794703 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.541513 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -565.857672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124845 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.008 local terms energy: -157.934149 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.416 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -527.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.665394 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.953 local terms energy: -127.998655 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -558.863184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.370429 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.140 local terms energy: -155.726319 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.137 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -492.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668067 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.128 local terms energy: -127.634570 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.183 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -472.259515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170118 (E_RNA) where: Base-Base interactions energy: -343.136 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.208 local terms energy: -129.826019 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -32.753 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -477.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505015 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -133.347 Base-Backbone interact. energy: 0.603 local terms energy: -120.238465 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -430.083374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.083374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.965355 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.408 local terms energy: -129.930777 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 9.882 (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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -442.074183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.074183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.352727 (E_RNA) where: Base-Base interactions energy: -335.455 where: short stacking energy: -124.418 Base-Backbone interact. energy: 0.625 local terms energy: -110.522672 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -572.041053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291927 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.144 local terms energy: -154.849883 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -572.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122997 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.001 local terms energy: -167.980987 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -562.063915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152304 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.041 local terms energy: -154.780466 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.587 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -530.661602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.661602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251156 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -147.348 Base-Backbone interact. energy: 1.769 local terms energy: -148.249850 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -553.744023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398103 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.221 local terms energy: -151.709614 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -482.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.678579 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -133.664 Base-Backbone interact. energy: 1.286 local terms energy: -125.239491 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -496.023639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.753846 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.399 local terms energy: -134.413840 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -472.673276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.673276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.409450 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.176 local terms energy: -124.375782 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -455.736523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.736523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.812229 (E_RNA) where: Base-Base interactions energy: -337.710 where: short stacking energy: -134.561 Base-Backbone interact. energy: 0.208 local terms energy: -122.310481 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -442.178862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.178862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.305612 (E_RNA) where: Base-Base interactions energy: -318.666 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.305 local terms energy: -126.335194 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -27.964 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -572.794540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.794540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975505 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.267 local terms energy: -156.370468 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -570.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800103 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.011 local terms energy: -156.310718 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -562.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210603 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.677 local terms energy: -165.782341 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -556.907455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999451 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.010 local terms energy: -147.698035 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.065 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -517.111599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274237 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.632 local terms energy: -140.776737 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -511.203070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834549 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.939 local terms energy: -141.368397 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -480.121886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.652687 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.076 local terms energy: -137.362456 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -463.760070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.760070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.572299 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.544 local terms energy: -127.345612 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -36.292 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -443.213016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.213016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.749460 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -113.919 Base-Backbone interact. energy: 1.109 local terms energy: -119.830140 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -29.735 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -422.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.497367 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.400 local terms energy: -113.501666 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 4.535 (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: 404 Temperature: 0.900000 Total energy: -579.586306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.757534 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.005 local terms energy: -159.082010 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.292 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -569.201700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860507 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.288 local terms energy: -161.795252 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -565.152291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376883 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -159.409 Base-Backbone interact. energy: 0.088 local terms energy: -160.626938 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -555.971136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.971136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035390 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.177 local terms energy: -146.603129 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -515.876076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647633 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -147.596 Base-Backbone interact. energy: 1.087 local terms energy: -140.638799 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.610 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -528.967264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280905 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -149.138 Base-Backbone interact. energy: -1.531 local terms energy: -137.332145 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -497.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098314 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -128.266 Base-Backbone interact. energy: -1.053 local terms energy: -143.319588 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 3.727 (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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -442.898810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.898810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.095421 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.639 local terms energy: -115.813992 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 5.197 (S_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: 404 Temperature: 1.300000 Total energy: -440.625551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.625551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.981744 (E_RNA) where: Base-Base interactions energy: -326.483 where: short stacking energy: -115.115 Base-Backbone interact. energy: -1.266 local terms energy: -115.232111 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -407.163196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.163196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.493593 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -114.970 Base-Backbone interact. energy: -2.087 local terms energy: -101.968418 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -579.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925432 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.005 local terms energy: -171.298904 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -580.046306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249978 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.004 local terms energy: -165.442437 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.204 (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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -556.636990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898626 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.002 local terms energy: -160.908454 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -550.096597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210771 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.042 local terms energy: -156.346109 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -509.121757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.121757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349796 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -145.281 Base-Backbone interact. energy: 4.751 local terms energy: -138.780129 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -496.009538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.009538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.541296 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.393 local terms energy: -141.318361 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -487.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575747 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.123 local terms energy: -126.987249 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -472.102876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.102876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471048 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.237 local terms energy: -119.316713 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -436.243639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.243639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.155697 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -115.415 Base-Backbone interact. energy: 0.354 local terms energy: -126.461026 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -415.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.701452 (E_RNA) where: Base-Base interactions energy: -303.767 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.129 local terms energy: -116.805244 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -579.282014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036381 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.008 local terms energy: -164.931240 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -567.987956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310678 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.043 local terms energy: -155.338549 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -553.036047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579022 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.009 local terms energy: -157.673550 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -45.364 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -558.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535657 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.003 local terms energy: -150.847005 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -502.964529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.964529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132361 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -139.668 Base-Backbone interact. energy: 0.066 local terms energy: -132.027214 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -506.687600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.687600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544955 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.508 local terms energy: -133.892086 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -479.284383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.590941 (E_RNA) where: Base-Base interactions energy: -349.812 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.675 local terms energy: -131.453547 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -461.039128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.039128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134984 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -127.608 Base-Backbone interact. energy: 1.978 local terms energy: -116.464251 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -432.298069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.298069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.564756 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.538 local terms energy: -111.853741 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -390.141348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.893600 (E_RNA) where: Base-Base interactions energy: -295.256 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.111 local terms energy: -98.526406 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 3.752 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -583.548946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864577 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.523 local terms energy: -166.554622 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -572.071246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314526 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.082 local terms energy: -168.747759 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -564.462485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694585 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.493 local terms energy: -148.077218 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.232 (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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -568.316244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646459 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.439695 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -511.890942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.890942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326169 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -137.928 Base-Backbone interact. energy: 0.803 local terms energy: -142.536363 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -505.583401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.583401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277290 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.902 local terms energy: -127.847396 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.694 (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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -480.349311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295600 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.189 local terms energy: -120.202954 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -456.574586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.897385 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.407 local terms energy: -134.981111 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -469.043497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.043497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689426 (E_RNA) where: Base-Base interactions energy: -339.967 where: short stacking energy: -114.168 Base-Backbone interact. energy: 1.251 local terms energy: -130.973509 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -383.477671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.477671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.540012 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.263 local terms energy: -119.529036 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -585.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796588 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.003 local terms energy: -165.484954 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -568.478959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749095 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.048 local terms energy: -170.870881 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.669 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -566.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656936 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.010 local terms energy: -161.336774 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.246 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: 408 Temperature: 1.050000 Total energy: -557.018409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.018409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.147182 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.011 local terms energy: -167.073302 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -504.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416701 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -142.386 Base-Backbone interact. energy: -1.759 local terms energy: -145.449177 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.058 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -492.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.051138 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.421 local terms energy: -125.505080 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -468.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481748 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -140.634 Base-Backbone interact. energy: 2.520 local terms energy: -123.534403 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -474.526599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.519401 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.177 local terms energy: -118.815938 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -36.287 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -468.815869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.815869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613966 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.291 local terms energy: -131.406563 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -406.552624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.552624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.837644 (E_RNA) where: Base-Base interactions energy: -289.677 where: short stacking energy: -117.229 Base-Backbone interact. energy: 1.528 local terms energy: -125.688494 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -577.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439771 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.558 local terms energy: -163.653975 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -574.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277489 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.164 local terms energy: -155.686856 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -570.116585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297307 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.006 local terms energy: -161.049861 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -514.888415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.888415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685469 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.334 local terms energy: -146.442137 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -546.246861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.595858 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.426 local terms energy: -153.538587 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -521.137166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322161 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -147.325 Base-Backbone interact. energy: 2.221 local terms energy: -142.673324 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.969 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -464.886051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.886051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454712 (E_RNA) where: Base-Base interactions energy: -350.137 where: short stacking energy: -129.793 Base-Backbone interact. energy: 1.292 local terms energy: -117.609605 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -471.854498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565409 (E_RNA) where: Base-Base interactions energy: -340.585 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.704 local terms energy: -134.276020 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -478.474383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.723384 (E_RNA) where: Base-Base interactions energy: -357.521 where: short stacking energy: -127.387 Base-Backbone interact. energy: 3.562 local terms energy: -125.764714 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -373.314346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.314346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924542 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -109.416 Base-Backbone interact. energy: -1.779 local terms energy: -113.662204 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -585.490091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.490091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705032 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.347 local terms energy: -168.038911 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.084 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -573.771219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974190 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.007 local terms energy: -163.262431 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.789 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -530.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148151 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.743 local terms energy: -146.350033 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -567.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373368 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.204 local terms energy: -157.820182 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -525.739831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.739831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.385926 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.414 local terms energy: -151.127949 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -510.392148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160869 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -138.796 Base-Backbone interact. energy: 1.971 local terms energy: -143.194764 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -40.613 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -475.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169685 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.611 local terms energy: -127.106708 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.399 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -464.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949484 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -126.097 Base-Backbone interact. energy: 2.160 local terms energy: -118.544579 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -479.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.635238 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -129.306 Base-Backbone interact. energy: 0.519 local terms energy: -123.219971 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -31.159 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -391.757200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.757200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.637330 (E_RNA) where: Base-Base interactions energy: -297.253 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.425 local terms energy: -98.959786 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 4.880 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -578.659740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980382 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.157 local terms energy: -170.412766 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.123060 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.009 local terms energy: -163.823271 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.851 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -513.189748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.206526 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.767 local terms energy: -142.095428 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -34.673 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -554.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964339 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.305 local terms energy: -161.658757 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -537.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187006 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.029 local terms energy: -144.484452 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -517.702368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353554 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -149.573 Base-Backbone interact. energy: 0.079 local terms energy: -131.604137 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -477.606195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.606195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366750 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.435 local terms energy: -129.279337 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -33.491 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -485.508356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258231 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -136.391 Base-Backbone interact. energy: 1.812 local terms energy: -130.499780 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -447.306966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.306966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.028358 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -120.312 Base-Backbone interact. energy: -1.178 local terms energy: -117.469744 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -32.284 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -381.864618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788942 (E_RNA) where: Base-Base interactions energy: -284.605 where: short stacking energy: -117.819 Base-Backbone interact. energy: 1.423 local terms energy: -106.606808 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -581.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428091 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.008 local terms energy: -163.456113 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -574.601612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852366 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.009 local terms energy: -165.138523 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -564.863824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063462 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.226 local terms energy: -160.056533 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -515.098479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.592391 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -139.327 Base-Backbone interact. energy: 2.564 local terms energy: -147.459084 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -514.248616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.248616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119096 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -144.589 Base-Backbone interact. energy: 0.654 local terms energy: -137.620079 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -532.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971761 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.009 local terms energy: -146.195473 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -496.004896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673975 (E_RNA) where: Base-Base interactions energy: -358.363 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.952 local terms energy: -139.358722 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -477.360289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093300 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.752 local terms energy: -120.694779 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -350.209581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.173476 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -91.540 Base-Backbone interact. energy: -1.283 local terms energy: -99.452833 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -450.291383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.291383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.016127 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -125.187 Base-Backbone interact. energy: 2.366 local terms energy: -103.581615 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -576.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.786599 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.128 local terms energy: -159.279598 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.150 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -564.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921332 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.610 local terms energy: -150.018241 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -569.328658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432139 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.220 local terms energy: -162.701403 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -522.489016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.489016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333798 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -141.822 Base-Backbone interact. energy: -1.470 local terms energy: -143.010204 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -533.061294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610866 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.907 local terms energy: -141.024567 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -39.817 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -495.676458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.676458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180742 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -136.389 Base-Backbone interact. energy: -1.060 local terms energy: -133.726040 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -523.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930783 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.380 local terms energy: -137.765724 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.851 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -459.703649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.703649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184617 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -122.261 Base-Backbone interact. energy: 0.399 local terms energy: -137.808825 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -365.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562187 (E_RNA) where: Base-Base interactions energy: -269.750 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.746 local terms energy: -103.066954 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -434.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797617 (E_RNA) where: Base-Base interactions energy: -321.288 where: short stacking energy: -114.948 Base-Backbone interact. energy: 2.576 local terms energy: -119.085825 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -573.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613866 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.000 local terms energy: -163.129635 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -575.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804573 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.698 local terms energy: -160.539364 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.245 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -527.674109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729701 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -154.614 Base-Backbone interact. energy: 2.972 local terms energy: -144.567653 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -40.563 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -547.450758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.450758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119606 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.025 local terms energy: -148.559928 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -47.960 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: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -520.399583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.712964 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -140.598 Base-Backbone interact. energy: -1.917 local terms energy: -141.062256 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -487.036988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.036988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427875 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -132.301 Base-Backbone interact. energy: 1.260 local terms energy: -130.863732 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -38.542 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -525.938875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481319 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.244 local terms energy: -142.209234 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.542 (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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -466.094340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.019546 (E_RNA) where: Base-Base interactions energy: -331.900 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.861 local terms energy: -137.258211 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -439.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.123983 (E_RNA) where: Base-Base interactions energy: -324.881 where: short stacking energy: -131.305 Base-Backbone interact. energy: 0.304 local terms energy: -120.547037 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 5.848 (S_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: -336.459632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.459632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338740 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.084 local terms energy: -93.897866 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -578.374752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578109 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.000 local terms energy: -160.357734 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -576.625632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772535 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.003 local terms energy: -158.151157 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -524.939226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836747 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.722 local terms energy: -151.945637 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -566.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943742 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -159.976 Base-Backbone interact. energy: 0.723 local terms energy: -160.114583 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -527.937903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.236438 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.223 local terms energy: -143.270883 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -36.693 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -528.595245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.595245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.818326 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.001 local terms energy: -136.208507 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -491.809785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.809785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764327 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.420 local terms energy: -127.612212 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 1.955 (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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -465.197774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.197774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.571094 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -123.504 Base-Backbone interact. energy: 0.018 local terms energy: -122.837465 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -455.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151952 (E_RNA) where: Base-Base interactions energy: -339.907 where: short stacking energy: -121.634 Base-Backbone interact. energy: 2.985 local terms energy: -119.229688 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -373.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.999472 (E_RNA) where: Base-Base interactions energy: -274.344 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.604 local terms energy: -107.050674 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -588.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009741 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.041 local terms energy: -164.034465 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.383 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -568.703214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377542 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.143 local terms energy: -158.183624 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.135 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -555.307281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712601 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.076 local terms energy: -146.288755 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -43.336 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -519.185990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.185990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.575582 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.342 local terms energy: -149.662628 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.390 (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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -531.100189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703561 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.005 local terms energy: -144.921903 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -46.498 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -509.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.813272 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.834 local terms energy: -116.395386 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -470.049112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.428686 (E_RNA) where: Base-Base interactions energy: -343.525 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.261 local terms energy: -131.642347 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -481.989969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.989969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579100 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -133.190 Base-Backbone interact. energy: 0.587 local terms energy: -127.651104 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -28.126 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -454.282095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.282095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917137 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -117.439 Base-Backbone interact. energy: -1.800 local terms energy: -118.236368 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -370.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.612403 (E_RNA) where: Base-Base interactions energy: -271.767 where: short stacking energy: -82.801 Base-Backbone interact. energy: 1.636 local terms energy: -103.481210 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -21.147 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -581.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324346 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.167 local terms energy: -164.173780 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.588 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: 417 Temperature: 0.950000 Total energy: -565.460241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556600 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.124 local terms energy: -153.103989 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -565.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399984 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.008 local terms energy: -160.872369 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -534.582025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.182717 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.166 local terms energy: -147.547226 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -519.716836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377440 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.483 local terms energy: -145.154798 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -493.159766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122000 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.154 local terms energy: -142.894342 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -479.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.521783 (E_RNA) where: Base-Base interactions energy: -358.325 where: short stacking energy: -130.100 Base-Backbone interact. energy: 0.203 local terms energy: -123.399919 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -473.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608941 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.112 local terms energy: -119.820101 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.702 (S_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: 417 Temperature: 1.300000 Total energy: -465.744871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.744871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992174 (E_RNA) where: Base-Base interactions energy: -337.447 where: short stacking energy: -121.548 Base-Backbone interact. energy: 1.996 local terms energy: -132.541347 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -370.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.457456 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.435 local terms energy: -116.318450 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -587.414083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702536 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.002 local terms energy: -164.421308 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -566.830459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114156 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.049 local terms energy: -162.015911 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.643 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: 418 Temperature: 1.000000 Total energy: -538.711298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.711298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194198 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -155.414 Base-Backbone interact. energy: 0.578 local terms energy: -144.426592 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -544.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072008 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.028 local terms energy: -150.091692 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.002 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -517.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008953 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -141.206 Base-Backbone interact. energy: -1.341 local terms energy: -144.019731 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -486.452873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168617 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -128.949 Base-Backbone interact. energy: 1.966 local terms energy: -129.997411 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -474.148068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132145 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -128.305 Base-Backbone interact. energy: -2.178 local terms energy: -132.837171 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -493.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316707 (E_RNA) where: Base-Base interactions energy: -365.219 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.762 local terms energy: -130.638597 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -458.218601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.218601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275715 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -121.281 Base-Backbone interact. energy: 3.114 local terms energy: -126.629185 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.409 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -407.103605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.883749 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.033 local terms energy: -108.331162 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -581.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705534 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.010 local terms energy: -160.231148 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -550.625697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687918 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.065 local terms energy: -151.042901 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.951 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: 419 Temperature: 1.000000 Total energy: -569.107660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865199 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.291 local terms energy: -154.514760 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.965 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -541.065823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.065823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088222 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.121 local terms energy: -150.450723 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.153 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -512.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774551 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.877 local terms energy: -146.433601 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -484.247480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.550087 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -130.288 Base-Backbone interact. energy: 2.562 local terms energy: -139.752661 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.438 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -481.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.048161 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -139.675 Base-Backbone interact. energy: -1.226 local terms energy: -125.927403 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -35.221 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -481.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.935130 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.274 local terms energy: -122.227870 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -471.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.444468 (E_RNA) where: Base-Base interactions energy: -340.391 where: short stacking energy: -128.673 Base-Backbone interact. energy: 1.602 local terms energy: -135.655302 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -33.814 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -416.619145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.619145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.165328 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.090 local terms energy: -123.614688 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -573.031954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188074 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.122 local terms energy: -160.228636 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -564.512997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720887 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.015 local terms energy: -160.808629 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -552.700800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831694 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.029 local terms energy: -158.744579 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -564.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712076 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.005 local terms energy: -152.502454 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -493.883491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240825 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -132.847 Base-Backbone interact. energy: 0.682 local terms energy: -132.295432 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -487.837648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.159326 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -136.090 Base-Backbone interact. energy: 2.458 local terms energy: -132.787065 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -487.780987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.468159 (E_RNA) where: Base-Base interactions energy: -366.654 where: short stacking energy: -137.818 Base-Backbone interact. energy: -1.171 local terms energy: -120.643217 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -469.935632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.935632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437425 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -134.604 Base-Backbone interact. energy: 0.503 local terms energy: -133.012340 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -467.612788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.612788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536347 (E_RNA) where: Base-Base interactions energy: -339.503 where: short stacking energy: -129.957 Base-Backbone interact. energy: 4.020 local terms energy: -135.053359 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 2.924 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -411.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.076325 (E_RNA) where: Base-Base interactions energy: -313.712 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.357 local terms energy: -101.007275 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -584.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622430 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.000 local terms energy: -168.395379 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -568.272095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479600 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.015 local terms energy: -158.918379 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -557.563633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680965 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.010 local terms energy: -161.556615 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.243 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -558.265387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624358 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.122758 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -509.163214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.163214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329592 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.804 local terms energy: -143.811082 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -490.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.431104 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.825 local terms energy: -138.991368 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -468.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.811760 (E_RNA) where: Base-Base interactions energy: -347.174 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.354 local terms energy: -123.283898 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 1.971 (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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -479.467941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.467941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.051751 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.323 local terms energy: -127.338455 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -465.655858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.655858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817112 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -134.359 Base-Backbone interact. energy: 1.101 local terms energy: -118.110187 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -397.151567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.151567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.213973 (E_RNA) where: Base-Base interactions energy: -298.093 where: short stacking energy: -116.025 Base-Backbone interact. energy: -2.469 local terms energy: -109.202222 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -586.936449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240068 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.002 local terms energy: -161.539611 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -564.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996409 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.002 local terms energy: -161.183805 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -555.109977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324588 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.026 local terms energy: -155.198157 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.271 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -545.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096829 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.503 local terms energy: -151.630044 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -505.925515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631227 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.683 local terms energy: -139.614086 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -508.211345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.211345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448156 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -146.373 Base-Backbone interact. energy: 1.578 local terms energy: -135.435654 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173526 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -127.929 Base-Backbone interact. energy: -1.074 local terms energy: -133.141096 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -480.895128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257088 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.412 local terms energy: -130.677931 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -461.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695053 (E_RNA) where: Base-Base interactions energy: -331.896 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.870 local terms energy: -132.929375 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -406.371733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.371733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.063311 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -110.210 Base-Backbone interact. energy: 1.368 local terms energy: -108.143815 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -583.672281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994825 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.004 local terms energy: -165.803656 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -577.349310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419790 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.105 local terms energy: -161.319973 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -555.880310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903852 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.003 local terms energy: -148.688383 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -545.020159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.020159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.323964 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.016 local terms energy: -146.960590 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.117 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -501.823068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115980 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.278 local terms energy: -137.408096 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -497.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381245 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.980 local terms energy: -137.370588 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -485.916734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534605 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -126.723 Base-Backbone interact. energy: 5.108 local terms energy: -131.954083 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.158073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257401 (E_RNA) where: Base-Base interactions energy: -349.612 where: short stacking energy: -131.280 Base-Backbone interact. energy: 2.222 local terms energy: -145.866508 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.013 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -453.029309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.029309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874423 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -123.897 Base-Backbone interact. energy: 0.732 local terms energy: -121.656156 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -399.219918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.219918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.623753 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -112.199 Base-Backbone interact. energy: 4.357 local terms energy: -106.379714 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 11.404 (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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -586.289598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542160 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.019 local terms energy: -166.979128 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -575.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386399 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.123 local terms energy: -163.725243 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -557.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653639 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.057 local terms energy: -152.015830 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.594 (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: 424 Temperature: 1.050000 Total energy: -565.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517015 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.016 local terms energy: -159.295474 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -514.075959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.075959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298163 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.202 local terms energy: -137.150314 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -490.564162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555067 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -135.768 Base-Backbone interact. energy: 0.924 local terms energy: -127.254826 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -33.286 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -488.181676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854738 (E_RNA) where: Base-Base interactions energy: -355.232 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.501 local terms energy: -134.122248 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -467.653986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.653986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209283 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -126.433 Base-Backbone interact. energy: 7.812 local terms energy: -133.342768 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -450.042984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.971794 (E_RNA) where: Base-Base interactions energy: -338.308 where: short stacking energy: -132.436 Base-Backbone interact. energy: 0.101 local terms energy: -120.764666 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -407.017333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.017333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.155891 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -111.702 Base-Backbone interact. energy: 0.559 local terms energy: -121.563829 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -581.024574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264950 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -167.415 Base-Backbone interact. energy: 0.979 local terms energy: -159.441162 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.473 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -568.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.105781 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.116 local terms energy: -157.833281 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -561.061267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631736 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.045 local terms energy: -155.265900 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -523.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369615 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -148.637 Base-Backbone interact. energy: 0.149 local terms energy: -131.039180 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -547.385715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670589 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.008 local terms energy: -148.406874 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -483.136293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525356 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -133.439 Base-Backbone interact. energy: -1.505 local terms energy: -133.691285 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -471.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571731 (E_RNA) where: Base-Base interactions energy: -352.416 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.963 local terms energy: -122.193072 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 4.512 (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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -483.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163936 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.022 local terms energy: -116.388229 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -449.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264304 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -118.833 Base-Backbone interact. energy: -1.526 local terms energy: -129.523442 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -34.609 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -388.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452325 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -108.003 Base-Backbone interact. energy: 2.525 local terms energy: -108.275531 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -582.659999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800371 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.004 local terms energy: -164.476234 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -573.319606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498266 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.016 local terms energy: -155.877120 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -564.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546078 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.169 local terms energy: -169.240388 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -528.660238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.660238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545594 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.657 local terms energy: -156.823896 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.522 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -559.355339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580779 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.412 local terms energy: -159.348327 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -487.768271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.997677 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -134.335 Base-Backbone interact. energy: 2.934 local terms energy: -137.419630 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -513.318412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.986806 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.260 local terms energy: -134.876047 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -473.321647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.321647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155941 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -128.707 Base-Backbone interact. energy: 0.771 local terms energy: -131.579448 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -447.992305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.992305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470038 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.439 local terms energy: -107.548760 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -380.097969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.097969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095982 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.202 local terms energy: -101.422993 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 8.998 (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: 427 Temperature: 0.900000 Total energy: -584.337157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654728 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.006 local terms energy: -163.091253 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -561.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047896 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.015 local terms energy: -155.748495 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.280 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -578.181697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422659 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.029 local terms energy: -155.576822 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -51.199 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -556.969167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073181 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.013 local terms energy: -150.909762 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -503.200805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760976 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -134.100 Base-Backbone interact. energy: -2.160 local terms energy: -135.314531 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -509.940426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.144323 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.753 local terms energy: -122.226490 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -32.520 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -490.592420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430356 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -135.525 Base-Backbone interact. energy: -1.602 local terms energy: -129.796656 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -482.780799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.780799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.012815 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -143.336 Base-Backbone interact. energy: 2.001 local terms energy: -130.879219 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -468.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013569 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.644 local terms energy: -117.368375 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -388.399763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.384665 (E_RNA) where: Base-Base interactions energy: -270.251 where: short stacking energy: -96.557 Base-Backbone interact. energy: 0.057 local terms energy: -123.328500 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 4.985 (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: 428 Temperature: 0.900000 Total energy: -573.141200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275215 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.061 local terms energy: -159.036011 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -50.926 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -574.443570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.756302 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.019 local terms energy: -163.759159 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.679 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -573.347891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597895 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.214 local terms energy: -159.490858 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.305 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -549.324012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727078 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.007 local terms energy: -162.745092 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.690 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -514.789715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269782 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.972 local terms energy: -132.008424 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -483.617597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370489 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.394 local terms energy: -130.137988 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -474.674491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845387 (E_RNA) where: Base-Base interactions energy: -347.559 where: short stacking energy: -134.188 Base-Backbone interact. energy: 0.456 local terms energy: -130.741950 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -37.506 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -477.163255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.163255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.073876 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.203 local terms energy: -118.143073 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.168 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: 428 Temperature: 1.300000 Total energy: -473.354219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.119341 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -128.449 Base-Backbone interact. energy: 1.028 local terms energy: -128.997677 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -385.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.878612 (E_RNA) where: Base-Base interactions energy: -289.278 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.614 local terms energy: -100.986110 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -579.295330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660364 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.007 local terms energy: -163.600745 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -46.392 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: 429 Temperature: 0.950000 Total energy: -572.419496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664321 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.047 local terms energy: -166.910166 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -564.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285450 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.044 local terms energy: -162.092447 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -558.832907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232352 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.049 local terms energy: -157.157771 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -514.796618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.796618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.684331 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.853 local terms energy: -143.501059 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -512.983019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.684649 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -143.645 Base-Backbone interact. energy: 0.078 local terms energy: -145.467028 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -478.252446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.252446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612049 (E_RNA) where: Base-Base interactions energy: -350.926 where: short stacking energy: -132.660 Base-Backbone interact. energy: 3.264 local terms energy: -131.435534 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -472.292986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.292986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.592419 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -129.646 Base-Backbone interact. energy: 0.057 local terms energy: -126.042652 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -475.958800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.688560 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -129.080 Base-Backbone interact. energy: 1.413 local terms energy: -130.756992 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -367.079173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117289 (E_RNA) where: Base-Base interactions energy: -273.079 where: short stacking energy: -96.402 Base-Backbone interact. energy: 0.724 local terms energy: -100.246002 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -579.003428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023811 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.572 local terms energy: -158.543227 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -49.745 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: 430 Temperature: 0.950000 Total energy: -575.420476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717920 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -169.021 Base-Backbone interact. energy: 0.412 local terms energy: -155.920722 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -561.468708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679027 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.774 local terms energy: -157.328415 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -552.476781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876485 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.005 local terms energy: -156.771675 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.806 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -497.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465082 (E_RNA) where: Base-Base interactions energy: -358.322 where: short stacking energy: -136.998 Base-Backbone interact. energy: 0.014 local terms energy: -141.156410 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -494.893041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410082 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -132.323 Base-Backbone interact. energy: 0.465 local terms energy: -136.444156 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -35.102 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -484.192688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.192688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.483183 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -135.116 Base-Backbone interact. energy: 2.720 local terms energy: -136.722923 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.626 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -476.012354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450671 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -131.168 Base-Backbone interact. energy: -1.819 local terms energy: -132.335800 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -473.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984100 (E_RNA) where: Base-Base interactions energy: -346.879 where: short stacking energy: -137.649 Base-Backbone interact. energy: 1.804 local terms energy: -129.908736 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -383.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.305641 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -94.059 Base-Backbone interact. energy: 0.011 local terms energy: -105.798155 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -581.163543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201604 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.004 local terms energy: -163.775336 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -577.681286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986950 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.314 local terms energy: -163.173775 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -565.601299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705366 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.237 local terms energy: -159.089584 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.126 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -514.912881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200280 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -142.165 Base-Backbone interact. energy: 0.023 local terms energy: -135.612969 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -558.047180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146584 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.022 local terms energy: -152.687471 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -507.129768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377117 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.483 local terms energy: -145.864255 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.031 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -496.636987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782978 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -141.589 Base-Backbone interact. energy: 1.452 local terms energy: -124.357646 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.969 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -462.235706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972794 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -134.528 Base-Backbone interact. energy: 1.088 local terms energy: -121.219267 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.715 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -458.017099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.879226 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -120.438 Base-Backbone interact. energy: 1.173 local terms energy: -120.744648 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -400.828918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.828918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.240896 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.973 local terms energy: -116.557485 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 6.412 (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: 432 Temperature: 0.900000 Total energy: -579.847762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139099 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.575 local terms energy: -163.416797 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.620 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: 432 Temperature: 0.950000 Total energy: -577.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417720 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -163.543 Base-Backbone interact. energy: 1.583 local terms energy: -161.303400 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.532 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -559.315403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758493 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.206 local terms energy: -163.575884 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -532.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091004 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.905 local terms energy: -144.022223 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -574.204490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580387 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.017 local terms energy: -160.385606 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -495.999715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.450629 (E_RNA) where: Base-Base interactions energy: -363.739 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.346 local terms energy: -136.366326 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -471.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.909291 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.300 local terms energy: -127.923437 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 6.582 (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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -474.501602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.501602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969807 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -130.288 Base-Backbone interact. energy: 4.089 local terms energy: -123.742538 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -468.944751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.944751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016664 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -130.927 Base-Backbone interact. energy: 4.371 local terms energy: -128.943405 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -423.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280094 (E_RNA) where: Base-Base interactions energy: -315.971 where: short stacking energy: -111.394 Base-Backbone interact. energy: 0.824 local terms energy: -115.133401 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -579.026391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386789 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.021 local terms energy: -168.945394 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.273 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: 433 Temperature: 0.950000 Total energy: -571.225851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.373536 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.014 local terms energy: -155.009690 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.722 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -554.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626429 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.016 local terms energy: -146.561301 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -542.639009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.639009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651170 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -147.106 Base-Backbone interact. energy: 0.255 local terms energy: -157.797330 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -524.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.002194 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -144.459 Base-Backbone interact. energy: 1.233 local terms energy: -134.188201 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -492.031616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012854 (E_RNA) where: Base-Base interactions energy: -357.806 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.516 local terms energy: -134.690158 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -35.611 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -478.958306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146659 (E_RNA) where: Base-Base interactions energy: -355.362 where: short stacking energy: -130.217 Base-Backbone interact. energy: 1.380 local terms energy: -128.024548 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -470.376622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.376622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348174 (E_RNA) where: Base-Base interactions energy: -341.491 where: short stacking energy: -124.801 Base-Backbone interact. energy: 0.755 local terms energy: -133.612368 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 3.972 (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: 433 Temperature: 1.300000 Total energy: -449.022312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.022312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.475983 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -122.273 Base-Backbone interact. energy: 1.138 local terms energy: -130.173906 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -383.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.439191 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -113.276 Base-Backbone interact. energy: 0.624 local terms energy: -105.377234 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 12.338 (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: 434 Temperature: 0.900000 Total energy: -576.578067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832814 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.143 local terms energy: -158.735426 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -569.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606641 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.785 local terms energy: -163.429086 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -574.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272032 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.050 local terms energy: -162.066801 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -47.029 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -547.302456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.302456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532156 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.030 local terms energy: -144.360458 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -501.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837779 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -145.674 Base-Backbone interact. energy: 0.800 local terms energy: -133.878633 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -35.520 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -509.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.918987 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -138.004 Base-Backbone interact. energy: 4.054 local terms energy: -143.723605 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -466.459977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.459977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.837485 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -126.518 Base-Backbone interact. energy: 0.569 local terms energy: -127.838125 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -37.514 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -480.694981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.694981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.623363 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.117 local terms energy: -122.197307 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -460.335431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499976 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -119.697 Base-Backbone interact. energy: -2.516 local terms energy: -123.841463 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -388.584988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.244906 (E_RNA) where: Base-Base interactions energy: -287.886 where: short stacking energy: -102.563 Base-Backbone interact. energy: 0.840 local terms energy: -112.199816 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -576.408771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412689 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.078 local terms energy: -162.625031 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -569.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889419 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.029 local terms energy: -160.711500 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -561.584835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943863 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -154.989 Base-Backbone interact. energy: 0.446 local terms energy: -163.306823 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.252 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -549.527056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784091 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.063 local terms energy: -151.785298 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -486.442101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298060 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -138.874 Base-Backbone interact. energy: 0.196 local terms energy: -120.066491 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -32.608 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -512.691962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593528 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -140.439 Base-Backbone interact. energy: -1.891 local terms energy: -141.127219 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.795 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -474.142137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745363 (E_RNA) where: Base-Base interactions energy: -345.908 where: short stacking energy: -133.173 Base-Backbone interact. energy: 1.259 local terms energy: -133.096333 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -479.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.979890 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -133.913 Base-Backbone interact. energy: 0.381 local terms energy: -123.200795 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -460.857988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.049136 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -137.244 Base-Backbone interact. energy: -1.293 local terms energy: -118.519174 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 4.191 (S_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: 435 Temperature: 1.350000 Total energy: -394.588938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.901348 (E_RNA) where: Base-Base interactions energy: -295.489 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.515 local terms energy: -110.132364 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -574.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980655 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.027 local terms energy: -166.495523 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.055 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -575.952431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355641 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.157 local terms energy: -159.341659 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -553.741865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002611 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.404 local terms energy: -160.188445 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -562.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636444 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.126 local terms energy: -157.250440 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -517.816731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.182669 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.556 local terms energy: -145.148162 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -40.930 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -472.146713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.146713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041593 (E_RNA) where: Base-Base interactions energy: -340.467 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.416 local terms energy: -133.158193 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -476.069355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.069355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.900414 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -132.463 Base-Backbone interact. energy: 1.135 local terms energy: -130.538643 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -490.936043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.989727 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -136.670 Base-Backbone interact. energy: 1.378 local terms energy: -135.856062 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -466.628854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.920716 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -127.349 Base-Backbone interact. energy: 1.589 local terms energy: -128.191530 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -36.341 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -390.987403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.987403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.635237 (E_RNA) where: Base-Base interactions energy: -294.306 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.305 local terms energy: -106.633946 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -576.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019258 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.171 local terms energy: -168.746755 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.280 (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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -565.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.314207 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.015 local terms energy: -156.287398 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -561.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765348 (E_RNA) where: Base-Base interactions energy: -408.994 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.282 local terms energy: -152.488729 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -558.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.307601 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.004 local terms energy: -160.548765 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -532.495772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913671 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.936 local terms energy: -140.276789 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -504.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817865 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -136.730 Base-Backbone interact. energy: 0.491 local terms energy: -135.316074 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -484.492899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014277 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.994 local terms energy: -131.401797 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.911 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -487.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481634 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -122.488 Base-Backbone interact. energy: 1.108 local terms energy: -142.453702 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.805 (S_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: 437 Temperature: 1.300000 Total energy: -439.842474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.842474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980599 (E_RNA) where: Base-Base interactions energy: -332.275 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.311 local terms energy: -108.394063 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -382.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037731 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -115.593 Base-Backbone interact. energy: 1.208 local terms energy: -109.835962 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -571.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131591 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.034 local terms energy: -162.994442 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -568.993533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280067 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.124 local terms energy: -155.562518 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -552.517767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795853 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.005 local terms energy: -159.844354 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.266 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -554.302186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479299 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.048 local terms energy: -154.172247 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -504.233457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.233457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912529 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.921 local terms energy: -138.973522 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -502.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954550 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -140.463 Base-Backbone interact. energy: 0.302 local terms energy: -141.519938 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 1.844 (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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -469.924467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.607161 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -125.824 Base-Backbone interact. energy: 3.321 local terms energy: -119.106169 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -479.465938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.687303 (E_RNA) where: Base-Base interactions energy: -350.197 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.695 local terms energy: -132.795188 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -436.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971332 (E_RNA) where: Base-Base interactions energy: -327.389 where: short stacking energy: -120.321 Base-Backbone interact. energy: 1.388 local terms energy: -112.969835 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -399.512087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.512087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241030 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.244 local terms energy: -96.322804 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -570.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123840 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.326 local terms energy: -153.515702 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -576.182179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255931 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.009 local terms energy: -167.184197 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -560.619555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923470 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.006 local terms energy: -157.575563 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -549.623096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165592 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.081 local terms energy: -154.061478 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -510.166593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.537205 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -134.102 Base-Backbone interact. energy: -2.742 local terms energy: -129.459759 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -509.822529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911715 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -141.062 Base-Backbone interact. energy: 0.284 local terms energy: -135.105548 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -473.790811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.436694 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -126.491 Base-Backbone interact. energy: 0.481 local terms energy: -123.098623 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -30.293 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: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -486.932221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.932221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629518 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.227 local terms energy: -138.888218 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -462.634285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.717332 (E_RNA) where: Base-Base interactions energy: -327.912 where: short stacking energy: -113.925 Base-Backbone interact. energy: -1.951 local terms energy: -136.853964 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -402.108133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.108133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.207914 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -114.792 Base-Backbone interact. energy: -1.122 local terms energy: -110.472651 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -584.329737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426624 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -165.452 Base-Backbone interact. energy: 0.996 local terms energy: -167.068103 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -561.607791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000075 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.014 local terms energy: -160.433564 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -571.008285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379645 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.700 local terms energy: -159.522205 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.662 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: 440 Temperature: 1.050000 Total energy: -543.569346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832492 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.801 local terms energy: -156.965910 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -504.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170201 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -142.142 Base-Backbone interact. energy: 2.054 local terms energy: -144.793180 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -504.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.856762 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.145 local terms energy: -123.189303 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -36.249 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -500.187386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.421618 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -142.628 Base-Backbone interact. energy: 3.987 local terms energy: -128.705065 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.234 (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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -456.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848180 (E_RNA) where: Base-Base interactions energy: -326.812 where: short stacking energy: -122.647 Base-Backbone interact. energy: -1.810 local terms energy: -129.226005 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -460.820066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.820066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331577 (E_RNA) where: Base-Base interactions energy: -353.226 where: short stacking energy: -129.427 Base-Backbone interact. energy: 0.768 local terms energy: -109.873168 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -405.396413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.396413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.175139 (E_RNA) where: Base-Base interactions energy: -305.315 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.880 local terms energy: -103.980243 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -582.319506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573398 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.017746 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -568.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708255 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.019 local terms energy: -158.563812 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -559.372363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738701 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.282 local terms energy: -159.432913 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -542.890845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116649 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.284 local terms energy: -150.025925 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -501.276944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.276944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477250 (E_RNA) where: Base-Base interactions energy: -365.657 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.081 local terms energy: -138.390956 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -503.299366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180923 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.639 local terms energy: -131.913421 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -499.397092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133971 (E_RNA) where: Base-Base interactions energy: -363.285 where: short stacking energy: -135.907 Base-Backbone interact. energy: -1.623 local terms energy: -135.226856 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -476.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517644 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.230 local terms energy: -134.662177 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -448.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557189 (E_RNA) where: Base-Base interactions energy: -329.638 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.480 local terms energy: -119.439471 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -414.085284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.085284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.519902 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -114.838 Base-Backbone interact. energy: -2.104 local terms energy: -112.616360 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -580.202790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721307 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.007 local terms energy: -162.138631 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -569.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010283 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.505 local terms energy: -158.469478 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -547.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262713 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.197 local terms energy: -145.404847 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -552.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405815 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -155.726 Base-Backbone interact. energy: 0.256 local terms energy: -152.753128 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -520.282058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.098417 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -145.969 Base-Backbone interact. energy: 5.211 local terms energy: -138.327704 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -495.190604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.190604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.419277 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.211 local terms energy: -150.285804 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.596 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -466.412827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.412827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.476092 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -121.445 Base-Backbone interact. energy: -2.677 local terms energy: -121.213648 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -472.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.899136 (E_RNA) where: Base-Base interactions energy: -353.121 where: short stacking energy: -138.368 Base-Backbone interact. energy: 2.154 local terms energy: -125.932058 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -451.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.631645 (E_RNA) where: Base-Base interactions energy: -333.594 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.471 local terms energy: -119.566411 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -432.499768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.499768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.604623 (E_RNA) where: Base-Base interactions energy: -310.206 where: short stacking energy: -114.766 Base-Backbone interact. energy: -1.559 local terms energy: -123.839666 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -33.804 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -586.572279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873514 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.003 local terms energy: -173.059508 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.953373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229373 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -162.458 Base-Backbone interact. energy: 0.093 local terms energy: -160.435019 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -550.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327823 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.264 local terms energy: -152.204392 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -560.702683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918238 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.003 local terms energy: -156.157525 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -499.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582373 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.566 local terms energy: -123.305005 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -497.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973695 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -140.898 Base-Backbone interact. energy: 0.213 local terms energy: -133.259731 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -517.579549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976826 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -140.256 Base-Backbone interact. energy: 1.048 local terms energy: -140.241364 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -39.628 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -470.793060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.793060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.536819 (E_RNA) where: Base-Base interactions energy: -343.639 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.773 local terms energy: -130.124687 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -464.339617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.339617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.452315 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.264 local terms energy: -128.750326 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -34.231 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -424.091406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.091406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.862179 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -121.011 Base-Backbone interact. energy: -1.012 local terms energy: -118.846284 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -577.483638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933849 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.015 local terms energy: -156.442701 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -49.291 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -561.881295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399573 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.067 local terms energy: -166.368425 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -576.243783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363385 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.813322 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -546.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264375 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.205 local terms energy: -149.818621 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -505.709343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457294 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -135.275 Base-Backbone interact. energy: 0.867 local terms energy: -149.438357 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -506.591676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.093002 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.124 local terms energy: -131.384219 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -485.020041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.582283 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -134.648 Base-Backbone interact. energy: 0.058 local terms energy: -128.272212 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -475.429479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405019 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.166 local terms energy: -129.292732 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.219 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -485.143108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.288507 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -128.013 Base-Backbone interact. energy: -1.079 local terms energy: -138.665995 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -33.248 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -425.636415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.636415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633903 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -112.891 Base-Backbone interact. energy: 2.512 local terms energy: -113.700170 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -579.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254045 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -163.215817 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -581.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262130 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.067033 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -557.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386912 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.007 local terms energy: -151.732922 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -523.761089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.761089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.718235 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.378 local terms energy: -147.222042 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 1.957 (S_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: 445 Temperature: 1.100000 Total energy: -554.835712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166325 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.592 local terms energy: -163.036967 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -486.936410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.936410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103287 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -139.293 Base-Backbone interact. energy: 0.896 local terms energy: -131.687798 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -481.291505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739050 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -125.078 Base-Backbone interact. energy: 0.028 local terms energy: -138.215116 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -479.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639316 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.594 local terms energy: -132.358059 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -469.925686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.925686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.157707 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -129.302 Base-Backbone interact. energy: 1.670 local terms energy: -132.797558 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 1.232 (S_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: 445 Temperature: 1.350000 Total energy: -422.337582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.873395 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -111.873 Base-Backbone interact. energy: 3.246 local terms energy: -109.202511 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -578.980147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174553 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.245 local terms energy: -161.166458 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -573.199661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253759 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.005 local terms energy: -160.583877 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -563.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945866 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.000 local terms energy: -158.900841 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -499.380581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.634992 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.205 local terms energy: -138.493947 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -549.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844219 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.002 local terms energy: -148.539433 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -498.904397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913227 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.131 local terms energy: -123.420384 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -479.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048017 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -132.069 Base-Backbone interact. energy: 2.747 local terms energy: -123.598188 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -481.315165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.178960 (E_RNA) where: Base-Base interactions energy: -351.948 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.337 local terms energy: -130.893303 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -430.686037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.686037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.147018 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -115.267 Base-Backbone interact. energy: -1.894 local terms energy: -111.743740 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -444.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.290253 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -127.758 Base-Backbone interact. energy: 4.932 local terms energy: -127.200919 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -579.693016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144426 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.280 local terms energy: -165.555184 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -47.896 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -581.019727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087003 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -166.775 Base-Backbone interact. energy: 0.052 local terms energy: -166.444493 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -562.629002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842298 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -155.989946 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.897 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: 447 Temperature: 1.050000 Total energy: -561.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982930 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -154.299719 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -492.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.990342 (E_RNA) where: Base-Base interactions energy: -356.378 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.146 local terms energy: -138.466310 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -490.541823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306847 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.111 local terms energy: -129.121156 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -486.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.597532 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -132.939 Base-Backbone interact. energy: 0.349 local terms energy: -127.349546 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -476.106134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.461242 (E_RNA) where: Base-Base interactions energy: -346.105 where: short stacking energy: -116.801 Base-Backbone interact. energy: -1.162 local terms energy: -131.194206 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -411.350833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.350833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.771788 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -117.586 Base-Backbone interact. energy: -1.578 local terms energy: -111.259956 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -440.137891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.137891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.032977 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -123.912 Base-Backbone interact. energy: 0.709 local terms energy: -116.455644 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -576.913528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.069117 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.456 local terms energy: -165.762617 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -571.260688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318866 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.000 local terms energy: -157.757522 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -561.827387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316725 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.000 local terms energy: -161.016310 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -558.693726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903869 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.002 local terms energy: -156.536177 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -514.582890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414471 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -146.823 Base-Backbone interact. energy: 6.147 local terms energy: -142.891248 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.525 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -494.687122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.687122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171052 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -133.509 Base-Backbone interact. energy: 0.767 local terms energy: -135.239867 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -495.880284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.880284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250096 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -138.926 Base-Backbone interact. energy: 0.062 local terms energy: -129.065126 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -463.179449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.179449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882880 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -130.544 Base-Backbone interact. energy: 2.557 local terms energy: -123.228464 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -457.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.564457 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.099 local terms energy: -130.899187 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -417.082361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.082361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.519175 (E_RNA) where: Base-Base interactions energy: -321.514 where: short stacking energy: -117.125 Base-Backbone interact. energy: 0.061 local terms energy: -103.066336 where: bonds (distance) C4'-P energy: -9.430 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -574.093827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390737 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.412 local terms energy: -167.080826 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -563.726040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.726040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864063 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.001 local terms energy: -158.895227 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -566.763299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278308 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.123 local terms energy: -158.509079 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.960 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -554.707556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061825 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.003 local terms energy: -150.999430 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -510.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548492 (E_RNA) where: Base-Base interactions energy: -365.854 where: short stacking energy: -139.952 Base-Backbone interact. energy: 0.077 local terms energy: -145.771199 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -503.349235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380039 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -140.065 Base-Backbone interact. energy: 1.657 local terms energy: -138.490869 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -475.313120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297672 (E_RNA) where: Base-Base interactions energy: -349.757 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.284 local terms energy: -131.824854 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -433.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.804801 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.662 local terms energy: -113.213342 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. 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: -436.982782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.982782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325805 (E_RNA) where: Base-Base interactions energy: -316.182 where: short stacking energy: -117.861 Base-Backbone interact. energy: -2.106 local terms energy: -127.037199 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 8.343 (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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -424.294394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.294394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.745051 (E_RNA) where: Base-Base interactions energy: -314.338 where: short stacking energy: -111.154 Base-Backbone interact. energy: 2.621 local terms energy: -118.789187 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -573.458968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803970 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.289 local terms energy: -160.417761 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -570.302488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788967 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.018 local terms energy: -162.918711 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.946 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: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -560.527372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.527372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984312 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.212 local terms energy: -166.815221 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.457 (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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -558.756093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972910 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -151.889816 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.011 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -522.577130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.577130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305738 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -146.959 Base-Backbone interact. energy: 2.725 local terms energy: -147.298330 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -499.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.240802 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.853 local terms energy: -140.614479 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -35.607 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: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -480.705261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.705261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711124 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.601 local terms energy: -137.264629 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 3.006 (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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -452.538516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.538516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.760945 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -123.883 Base-Backbone interact. energy: 1.932 local terms energy: -135.532155 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -400.904951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.904951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.892383 (E_RNA) where: Base-Base interactions energy: -285.512 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.662 local terms energy: -120.719059 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -444.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.204516 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -123.255 Base-Backbone interact. energy: 1.714 local terms energy: -116.348821 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -581.279534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307477 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.243 local terms energy: -160.669325 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.697 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -571.505363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946289 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.167 local terms energy: -157.136126 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -564.556899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014617 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.004 local terms energy: -152.066700 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -565.129452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380169 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.657712 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.959 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -501.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592126 (E_RNA) where: Base-Base interactions energy: -361.853 where: short stacking energy: -142.299 Base-Backbone interact. energy: -1.028 local terms energy: -140.711707 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -493.353430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805127 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.730 local terms energy: -119.718783 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -497.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557703 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -141.948 Base-Backbone interact. energy: 0.229 local terms energy: -130.011354 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -454.357285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775235 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -125.906 Base-Backbone interact. energy: 2.862 local terms energy: -128.944516 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -404.307077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.307077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.936404 (E_RNA) where: Base-Base interactions energy: -305.302 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.182 local terms energy: -110.451741 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -440.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436755 (E_RNA) where: Base-Base interactions energy: -321.093 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.869 local terms energy: -121.474624 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -585.142930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747736 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.043 local terms energy: -165.547742 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -572.565318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151136 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.001 local terms energy: -161.053196 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -559.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718562 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.009 local terms energy: -157.045991 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.211 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -565.862508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266332 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.007 local terms energy: -159.214045 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.857 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -505.930449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216445 (E_RNA) where: Base-Base interactions energy: -376.139 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.019 local terms energy: -131.096831 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.695 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -497.575280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942983 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -134.485 Base-Backbone interact. energy: 0.218 local terms energy: -136.428643 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.368 (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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -456.714833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.986100 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -122.824 Base-Backbone interact. energy: -0.117 local terms energy: -127.582570 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 7.271 (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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -492.906273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.906273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667140 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -140.401 Base-Backbone interact. energy: 0.026 local terms energy: -123.704064 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -36.976 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -457.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843511 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -123.467 Base-Backbone interact. energy: -1.286 local terms energy: -120.764320 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -405.180013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.180013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.378787 (E_RNA) where: Base-Base interactions energy: -307.384 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.777 local terms energy: -107.217992 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -585.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476330 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.044 local terms energy: -169.106960 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -577.709048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166529 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.244 local terms energy: -170.694100 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.502 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -562.202541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396142 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.588 local terms energy: -157.572722 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -49.406 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -544.914098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359456 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.003 local terms energy: -150.432357 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.972 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -511.651579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440281 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -139.170 Base-Backbone interact. energy: 1.016 local terms energy: -141.932719 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -486.792391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.792391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321638 (E_RNA) where: Base-Base interactions energy: -354.328 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.832 local terms energy: -133.161922 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -36.056 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -469.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.267452 (E_RNA) where: Base-Base interactions energy: -344.776 where: short stacking energy: -122.125 Base-Backbone interact. energy: 0.490 local terms energy: -125.981218 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.597 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -485.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693612 (E_RNA) where: Base-Base interactions energy: -356.793 where: short stacking energy: -135.943 Base-Backbone interact. energy: 0.690 local terms energy: -130.591442 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -463.612744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.612744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094167 (E_RNA) where: Base-Base interactions energy: -337.157 where: short stacking energy: -124.969 Base-Backbone interact. energy: -1.750 local terms energy: -128.187025 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 3.481 (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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -415.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.634859 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.258 local terms energy: -117.684400 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -580.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327193 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.010 local terms energy: -167.326875 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -571.863008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060571 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -163.485 Base-Backbone interact. energy: 0.372 local terms energy: -163.612042 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -45.780 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: 454 Temperature: 1.000000 Total energy: -564.970002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299335 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.107 local terms energy: -161.240740 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -552.562615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687714 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.002 local terms energy: -149.386336 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -516.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.429684 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.424 local terms energy: -130.637714 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -485.960628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.960628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803495 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -135.082 Base-Backbone interact. energy: 2.015 local terms energy: -139.857261 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -485.553504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182745 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -128.736 Base-Backbone interact. energy: 2.431 local terms energy: -147.761032 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -32.849 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -486.287073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733868 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -130.242 Base-Backbone interact. energy: 2.691 local terms energy: -128.506218 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -475.255372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.255372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.935944 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -125.533 Base-Backbone interact. energy: 0.728 local terms energy: -123.534795 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -416.251454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.251454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.864031 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.722 local terms energy: -112.564050 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -575.763035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969181 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.289002 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -578.957120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157337 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.166 local terms energy: -162.317900 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.812 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -553.866154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866154 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -153.461 Base-Backbone interact. energy: 0.489 local terms energy: -153.480924 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.121 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -559.689403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044046 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.042 local terms energy: -159.858616 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.866 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -514.483269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.483269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.750573 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.584 local terms energy: -128.465158 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -36.086 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -494.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177324 (E_RNA) where: Base-Base interactions energy: -368.240 where: short stacking energy: -138.509 Base-Backbone interact. energy: 0.353 local terms energy: -127.290487 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -468.331167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.879133 (E_RNA) where: Base-Base interactions energy: -340.972 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.006 local terms energy: -127.901841 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -480.355518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603931 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -138.966 Base-Backbone interact. energy: 1.041 local terms energy: -119.794412 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -36.886 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -467.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431066 (E_RNA) where: Base-Base interactions energy: -342.366 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.022 local terms energy: -126.086737 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -35.690 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -441.573639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.573639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.540684 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.565 local terms energy: -128.827972 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -574.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861870 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.308651 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.100 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: 456 Temperature: 0.950000 Total energy: -582.940581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978736 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.303 local terms energy: -161.655302 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -552.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717913 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.097 local terms energy: -156.681125 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.176 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -557.851501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.053278 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.007 local terms energy: -162.477924 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -515.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714908 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -132.799 Base-Backbone interact. energy: -3.784 local terms energy: -150.246577 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -515.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708496 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -139.698 Base-Backbone interact. energy: -2.067 local terms energy: -131.971921 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -510.661881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941958 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -140.056 Base-Backbone interact. energy: -1.048 local terms energy: -133.401417 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.182 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -477.265589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071048 (E_RNA) where: Base-Base interactions energy: -347.628 where: short stacking energy: -126.821 Base-Backbone interact. energy: 0.817 local terms energy: -131.259839 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -32.639 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -427.018283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.349550 (E_RNA) where: Base-Base interactions energy: -300.412 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.202 local terms energy: -130.735956 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -454.337941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.337941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.301691 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -129.481 Base-Backbone interact. energy: 0.723 local terms energy: -121.348201 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -583.277069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398814 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.045 local terms energy: -159.560169 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -556.218006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352030 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.146 local terms energy: -157.583112 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -564.467635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009798 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.006 local terms energy: -163.480314 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.969 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -558.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690799 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.064 local terms energy: -153.097107 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.757 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -492.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.925555 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.374 local terms energy: -133.548961 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -478.862226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.792870 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.801 local terms energy: -123.261174 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -502.705980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770435 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -142.871 Base-Backbone interact. energy: -3.206 local terms energy: -134.731547 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -462.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133584 (E_RNA) where: Base-Base interactions energy: -333.028 where: short stacking energy: -126.187 Base-Backbone interact. energy: 0.246 local terms energy: -131.351594 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -32.961 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -434.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217533 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -116.279 Base-Backbone interact. energy: 0.518 local terms energy: -137.162446 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.019 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -445.924902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.924902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.135039 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -120.023 Base-Backbone interact. energy: 0.174 local terms energy: -118.610030 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -589.577565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.577565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711944 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.377 local terms energy: -173.396069 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.226 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -563.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523868 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.306 local terms energy: -151.672118 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -563.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634833 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.010 local terms energy: -158.477558 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -548.620347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146113 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.015 local terms energy: -163.698657 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -477.612505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354915 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -125.677 Base-Backbone interact. energy: 2.787 local terms energy: -136.498912 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -31.089 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -501.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.105320 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.204 local terms energy: -136.679246 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 3.069 (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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -503.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.499436 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -139.803 Base-Backbone interact. energy: 1.419 local terms energy: -128.737134 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -37.888 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -476.327781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.327781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178779 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -135.745 Base-Backbone interact. energy: 0.172 local terms energy: -136.146279 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -453.810109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.226686 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -121.432 Base-Backbone interact. energy: 0.013 local terms energy: -123.966693 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -407.634112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.634112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839724 (E_RNA) where: Base-Base interactions energy: -304.693 where: short stacking energy: -117.303 Base-Backbone interact. energy: -1.328 local terms energy: -109.819293 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -577.510055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605389 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.043 local terms energy: -160.906891 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -572.876373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.876373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314537 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.088 local terms energy: -163.018538 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.600 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -557.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223550 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.004 local terms energy: -155.000961 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -553.909970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019518 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.391 local terms energy: -153.497795 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -495.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223313 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -135.092 Base-Backbone interact. energy: 3.522 local terms energy: -139.423917 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -37.306 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -490.425129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455395 (E_RNA) where: Base-Base interactions energy: -367.549 where: short stacking energy: -134.014 Base-Backbone interact. energy: 0.568 local terms energy: -126.474627 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -487.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229936 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.589 local terms energy: -125.188007 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.432 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -465.527881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.527881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.312824 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.006 local terms energy: -118.082912 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.906 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -485.622378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441682 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.878 local terms energy: -125.405409 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -442.272430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.272430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.384933 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.377 local terms energy: -115.725358 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -571.808718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884621 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.322 local terms energy: -166.412566 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.022 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -571.826869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366567 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.003 local terms energy: -165.990750 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -559.333494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587913 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.334294 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -551.377215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724161 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.001 local terms energy: -154.504023 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -502.956477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743675 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -138.107 Base-Backbone interact. energy: 1.483 local terms energy: -141.239860 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -480.302316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.302316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546615 (E_RNA) where: Base-Base interactions energy: -351.948 where: short stacking energy: -131.907 Base-Backbone interact. energy: 1.500 local terms energy: -134.099352 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -34.780 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -475.790109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.790109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658937 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.519 local terms energy: -126.689764 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.949 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -470.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.352106 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -129.021 Base-Backbone interact. energy: 0.804 local terms energy: -127.032935 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -434.598526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.598526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896104 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -119.732 Base-Backbone interact. energy: -1.124 local terms energy: -104.875586 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -449.517795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.062348 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.815 local terms energy: -122.231095 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -581.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652960 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.008 local terms energy: -168.424487 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -578.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195412 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.010 local terms energy: -170.421906 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -561.772053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854043 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.009 local terms energy: -162.970263 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -556.175682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652078 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.042 local terms energy: -158.565403 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.332 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -493.240339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.240339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853941 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.869 local terms energy: -130.859625 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -505.655936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.655936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.697339 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -141.254 Base-Backbone interact. energy: -1.546 local terms energy: -134.658039 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -40.013 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -469.131415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.131415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.204260 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -133.166 Base-Backbone interact. energy: 0.516 local terms energy: -121.867916 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -494.968096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.968096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141567 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -145.696 Base-Backbone interact. energy: 0.662 local terms energy: -130.075159 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -454.066789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.245885 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -128.879 Base-Backbone interact. energy: -1.770 local terms energy: -127.128992 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 8.179 (S_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: 461 Temperature: 1.350000 Total energy: -446.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997539 (E_RNA) where: Base-Base interactions energy: -328.232 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.508 local terms energy: -124.256800 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -32.976 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -583.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649444 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -167.534305 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -564.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523327 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.004 local terms energy: -161.861288 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.452 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: 462 Temperature: 1.000000 Total energy: -573.531276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167212 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.751447 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -562.983261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102072 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.585 local terms energy: -158.810632 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -494.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622019 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -135.998 Base-Backbone interact. energy: 2.360 local terms energy: -133.205078 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -499.466657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.466657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811270 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.723 local terms energy: -128.142488 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -484.634963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.534755 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -132.220 Base-Backbone interact. energy: -2.287 local terms energy: -126.750897 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.664 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -464.027089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.027089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447643 (E_RNA) where: Base-Base interactions energy: -341.640 where: short stacking energy: -133.729 Base-Backbone interact. energy: 1.344 local terms energy: -126.151314 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -452.761904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.430274 (E_RNA) where: Base-Base interactions energy: -323.909 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.361 local terms energy: -131.160145 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -415.128611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.128611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.818058 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.513 local terms energy: -107.685077 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -577.839314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912472 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.003 local terms energy: -161.092534 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -569.185249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340999 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.020 local terms energy: -163.641251 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -52.505 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -568.559406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842192 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -159.907 Base-Backbone interact. energy: 0.033 local terms energy: -165.872032 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.451 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: 463 Temperature: 1.050000 Total energy: -558.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.471334 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.024 local terms energy: -157.513325 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.910 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -510.497764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.497764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.262436 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.859 local terms energy: -142.384703 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -497.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593155 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.939 local terms energy: -138.357801 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -507.761530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315617 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.084 local terms energy: -136.882986 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -462.529298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161699 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -119.819 Base-Backbone interact. energy: 6.039 local terms energy: -137.308283 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -443.813909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.813909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.784111 (E_RNA) where: Base-Base interactions energy: -322.159 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.840 local terms energy: -124.785518 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -445.359408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.359408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.544604 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -125.032 Base-Backbone interact. energy: 0.060 local terms energy: -116.560904 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -579.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719162 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -167.505105 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -574.305276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537072 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.130 local terms energy: -164.337524 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -569.890267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.386536 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.293 local terms energy: -166.257652 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.034 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -550.623331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.979844 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.587 local terms energy: -155.542706 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -500.394468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927454 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -138.845 Base-Backbone interact. energy: 4.071 local terms energy: -133.671193 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -36.330 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -502.330043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060372 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.414 local terms energy: -136.324591 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -498.972729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.972729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388888 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -131.321 Base-Backbone interact. energy: 0.475 local terms energy: -137.921667 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -456.463135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.463135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.904791 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -130.902 Base-Backbone interact. energy: 0.460 local terms energy: -115.464213 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -455.482539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.482539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400494 (E_RNA) where: Base-Base interactions energy: -328.429 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.934 local terms energy: -127.038083 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -32.854 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -446.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069495 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -120.994 Base-Backbone interact. energy: 2.241 local terms energy: -132.131441 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -571.990288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275859 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.576 local terms energy: -158.677603 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -565.557293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.761709 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.141 local terms energy: -157.627652 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.000 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: 465 Temperature: 1.000000 Total energy: -558.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762645 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.014 local terms energy: -157.216182 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -548.511154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941168 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.001 local terms energy: -154.733431 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -508.384581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150106 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -133.804 Base-Backbone interact. energy: 0.038 local terms energy: -141.653600 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -41.407 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -492.820747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.820747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651264 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -128.572 Base-Backbone interact. energy: 0.828 local terms energy: -138.549922 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -35.925 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -490.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.101786 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -141.772 Base-Backbone interact. energy: -1.667 local terms energy: -130.602197 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -468.456136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.018421 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -119.393 Base-Backbone interact. energy: 0.445 local terms energy: -126.472286 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -417.012868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.012868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.774490 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.319 local terms energy: -102.071552 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 4.762 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -456.061810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.340042 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.538 local terms energy: -130.381006 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -37.658 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -583.217670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355623 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.000 local terms energy: -165.181224 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.063 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: 466 Temperature: 0.950000 Total energy: -562.250921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339419 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.560861 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.579 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -564.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168334 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.004 local terms energy: -154.342519 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.526 (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: 466 Temperature: 1.050000 Total energy: -562.619802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938444 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.016 local terms energy: -153.839851 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -493.878311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948731 (E_RNA) where: Base-Base interactions energy: -353.982 where: short stacking energy: -121.110 Base-Backbone interact. energy: 0.177 local terms energy: -141.142831 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -500.652522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.652522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107809 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.345 local terms energy: -131.994611 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -491.170152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.170152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758054 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.209 local terms energy: -130.843713 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -462.201535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.808880 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -131.618 Base-Backbone interact. energy: 1.993 local terms energy: -113.704977 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -32.217 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: 466 Temperature: 1.300000 Total energy: -450.851777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.851777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.929444 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.688 local terms energy: -124.855126 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -35.546 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -436.670362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.670362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808188 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -120.644 Base-Backbone interact. energy: 0.149 local terms energy: -110.218467 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -579.607738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724124 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.003 local terms energy: -166.029105 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -556.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.973502 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.001 local terms energy: -146.615520 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -45.160 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: 467 Temperature: 1.000000 Total energy: -568.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513448 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.466596 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -549.982521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096966 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.141 local terms energy: -154.975668 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -505.181414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.181414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671605 (E_RNA) where: Base-Base interactions energy: -353.363 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.265 local terms energy: -154.044052 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -507.185567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.678292 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.364 local terms energy: -133.412894 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -453.248314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.248314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339597 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -121.265 Base-Backbone interact. energy: 0.053 local terms energy: -126.634822 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -495.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439756 (E_RNA) where: Base-Base interactions energy: -359.489 where: short stacking energy: -135.753 Base-Backbone interact. energy: 0.183 local terms energy: -142.134307 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 5.843 (S_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: 467 Temperature: 1.300000 Total energy: -447.712000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.712000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687429 (E_RNA) where: Base-Base interactions energy: -340.023 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.518 local terms energy: -109.146405 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -430.892561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.892561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.064948 (E_RNA) where: Base-Base interactions energy: -321.496 where: short stacking energy: -117.161 Base-Backbone interact. energy: 2.292 local terms energy: -115.860677 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -574.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727854 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.200 local terms energy: -157.069650 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -570.578473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765321 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.246 local terms energy: -162.233146 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -568.637978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028238 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.003 local terms energy: -156.807275 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -549.445415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578280 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.001 local terms energy: -153.112099 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -517.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879170 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -138.515 Base-Backbone interact. energy: 1.967 local terms energy: -137.221499 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -484.861094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.766097 (E_RNA) where: Base-Base interactions energy: -351.546 where: short stacking energy: -129.930 Base-Backbone interact. energy: 0.537 local terms energy: -138.756723 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -491.342747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.342747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280543 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.283 local terms energy: -126.649282 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 2.938 (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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -464.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197652 (E_RNA) where: Base-Base interactions energy: -340.271 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.748 local terms energy: -126.178531 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -467.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.940706 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.463 local terms energy: -131.927416 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.544 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -434.808925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.021207 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -113.751 Base-Backbone interact. energy: 0.241 local terms energy: -108.777248 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -572.214342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583090 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.099 local terms energy: -156.981739 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -570.229009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317628 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.845 local terms energy: -160.398901 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -562.743899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809798 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.002 local terms energy: -157.988562 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.004 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -532.857802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.857802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195079 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -148.633 Base-Backbone interact. energy: -1.249 local terms energy: -143.804553 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -544.783397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123674 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.050 local terms energy: -157.066788 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -506.875316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473731 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.053 local terms energy: -137.519259 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -468.970925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667186 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -126.371 Base-Backbone interact. energy: 0.716 local terms energy: -138.847724 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 2.696 (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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -483.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130713 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.295 local terms energy: -134.757590 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -454.768544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.768544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257390 (E_RNA) where: Base-Base interactions energy: -325.572 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.127 local terms energy: -131.558008 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -425.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.494983 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -111.423 Base-Backbone interact. energy: 1.333 local terms energy: -112.201557 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.919 (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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -568.956403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470940 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.005 local terms energy: -160.756049 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -46.729 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: 470 Temperature: 0.950000 Total energy: -574.530028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644368 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.258 local terms energy: -159.430664 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -543.109737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529324 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -159.966 Base-Backbone interact. energy: 0.099 local terms energy: -139.113351 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -550.515437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617434 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.007 local terms energy: -153.251081 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -514.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.397480 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.628 local terms energy: -145.103945 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -538.793729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.292557 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.012 local terms energy: -146.501036 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -492.612702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.656191 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -127.988 Base-Backbone interact. energy: -1.018 local terms energy: -141.951906 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.165 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -464.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.973941 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.710 local terms energy: -130.937942 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -440.149194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.149194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684207 (E_RNA) where: Base-Base interactions energy: -317.784 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.539 local terms energy: -124.360953 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -410.462375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.462375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.236641 (E_RNA) where: Base-Base interactions energy: -305.274 where: short stacking energy: -106.339 Base-Backbone interact. energy: 2.575 local terms energy: -113.536922 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -568.074821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157449 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.563 local terms energy: -158.527712 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.353 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: 471 Temperature: 0.950000 Total energy: -575.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564711 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.011 local terms energy: -163.533065 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -545.747246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425042 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.436 local terms energy: -156.611131 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.592 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -536.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416219 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.111 local terms energy: -153.033696 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.892 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -492.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412407 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.899 local terms energy: -125.724447 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -34.509 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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -524.381131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568400 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.010 local terms energy: -140.605094 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -486.188425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.253356 (E_RNA) where: Base-Base interactions energy: -356.592 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.079 local terms energy: -132.582442 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.719 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -456.195400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.195400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965837 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.676 local terms energy: -120.849770 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -27.708 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -456.313434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.313434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.331265 (E_RNA) where: Base-Base interactions energy: -330.986 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.318 local terms energy: -129.026990 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -392.775932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.775932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.572565 (E_RNA) where: Base-Base interactions energy: -288.057 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.604 local terms energy: -107.911565 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -584.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918088 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.158 local terms energy: -169.321121 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -52.697 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -574.242353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331397 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.002 local terms energy: -154.772209 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -543.376663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569341 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.296 local terms energy: -142.766567 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -530.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721732 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -138.923 Base-Backbone interact. energy: -1.054 local terms energy: -144.818962 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -36.247 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -533.271549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973056 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.007 local terms energy: -144.319660 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -486.503638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.503638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936251 (E_RNA) where: Base-Base interactions energy: -357.908 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.987 local terms energy: -129.040966 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -490.674262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.345904 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.432 local terms energy: -129.271829 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.785 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -455.000924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016258 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -126.996 Base-Backbone interact. energy: 0.105 local terms energy: -139.225662 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -456.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441894 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.223 local terms energy: -123.148565 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -412.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.370407 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -105.853 Base-Backbone interact. energy: 1.529 local terms energy: -111.233142 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. 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: -579.706945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805807 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.034 local terms energy: -159.495780 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -563.008123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150135 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.001 local terms energy: -157.501640 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -563.454504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652690 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.002 local terms energy: -156.205094 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -45.053 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -543.854560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038472 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.503 local terms energy: -145.457636 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -514.452818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177080 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -139.580 Base-Backbone interact. energy: 3.244 local terms energy: -148.855872 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -38.874 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -499.426601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710238 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.663 local terms energy: -128.619171 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -463.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650904 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.508 local terms energy: -132.203712 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 5.674 (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: 473 Temperature: 1.250000 Total energy: -468.447600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.034924 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.716 local terms energy: -125.819877 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 1.587 (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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -445.441276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.898751 (E_RNA) where: Base-Base interactions energy: -328.454 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.858 local terms energy: -119.586375 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -396.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.142362 (E_RNA) where: Base-Base interactions energy: -297.274 where: short stacking energy: -105.489 Base-Backbone interact. energy: 2.418 local terms energy: -104.286803 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -29.136 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -575.231858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707251 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.123 local terms energy: -164.906108 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -559.878759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941891 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.005 local terms energy: -150.931926 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -538.271465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.271465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336311 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.040 local terms energy: -145.643686 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -555.580287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768982 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.000 local terms energy: -161.337595 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -507.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538267 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.509 local terms energy: -148.235557 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.835 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -510.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054814 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -140.172 Base-Backbone interact. energy: 0.146 local terms energy: -139.184398 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -470.418383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899266 (E_RNA) where: Base-Base interactions energy: -336.627 where: short stacking energy: -132.157 Base-Backbone interact. energy: -1.302 local terms energy: -136.970307 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.743 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -467.729964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.056774 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.954 local terms energy: -117.847476 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -32.649 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: 474 Temperature: 1.300000 Total energy: -452.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.245293 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.689 local terms energy: -110.789998 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -380.166896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.166896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802175 (E_RNA) where: Base-Base interactions energy: -279.731 where: short stacking energy: -103.532 Base-Backbone interact. energy: 1.844 local terms energy: -107.915717 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -577.245050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385163 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.002 local terms energy: -165.092529 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -544.269420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552210 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.052 local terms energy: -158.795212 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -566.944464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069368 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.542465 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -559.359023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728929 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.068 local terms energy: -148.020860 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -504.426329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612115 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.578 local terms energy: -128.365211 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.646 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -480.294381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.294381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.635607 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -135.034 Base-Backbone interact. energy: 5.194 local terms energy: -131.116594 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -477.735710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.068157 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -125.664 Base-Backbone interact. energy: -1.668 local terms energy: -120.496550 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -476.968269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.968269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.895828 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.243 local terms energy: -124.104886 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.157 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: 475 Temperature: 1.300000 Total energy: -452.115411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.115411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.857052 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -121.942 Base-Backbone interact. energy: 0.327 local terms energy: -121.796338 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -360.709029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.709029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392224 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -102.613 Base-Backbone interact. energy: -1.067 local terms energy: -106.217914 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -583.886875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928102 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.002 local terms energy: -169.221739 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -557.777053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184024 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.016 local terms energy: -143.032125 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -570.563643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802387 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.012 local terms energy: -164.788607 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -552.948957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076012 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.598 local terms energy: -149.957533 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -502.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576296 (E_RNA) where: Base-Base interactions energy: -362.365 where: short stacking energy: -137.427 Base-Backbone interact. energy: -1.504 local terms energy: -139.707242 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.842 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -505.855437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.855437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252272 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.321 local terms energy: -128.455445 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -486.625874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409539 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.834 local terms energy: -133.053275 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -453.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060304 (E_RNA) where: Base-Base interactions energy: -340.292 where: short stacking energy: -122.098 Base-Backbone interact. energy: 2.325 local terms energy: -116.093496 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -453.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501820 (E_RNA) where: Base-Base interactions energy: -338.214 where: short stacking energy: -122.611 Base-Backbone interact. energy: 1.096 local terms energy: -122.384097 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -383.077336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.077336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413211 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -113.960 Base-Backbone interact. energy: 0.990 local terms energy: -101.444787 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 10.336 (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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -586.524265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567902 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.003 local terms energy: -165.542441 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -52.465 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: 477 Temperature: 0.950000 Total energy: -556.881720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285146 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.003 local terms energy: -159.058053 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -574.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640853 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.002 local terms energy: -162.256491 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -549.063143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.063143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884116 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.062 local terms energy: -148.710727 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -521.155320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748568 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.650 local terms energy: -136.236499 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -36.556 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -504.435170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.435170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.575886 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.210 local terms energy: -127.837159 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -491.593096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821536 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -135.481 Base-Backbone interact. energy: 1.401 local terms energy: -136.287317 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -490.106096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.106096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420646 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -132.741 Base-Backbone interact. energy: 2.145 local terms energy: -136.555794 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -38.413 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -448.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526524 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.816 local terms energy: -128.751020 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -352.978718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.978718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.559295 (E_RNA) where: Base-Base interactions energy: -255.190 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.465 local terms energy: -102.904803 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -571.755796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848083 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -159.639 Base-Backbone interact. energy: 1.529 local terms energy: -163.004796 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.245 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -567.920368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492140 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.810566 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.493 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -554.267963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489146 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.008 local terms energy: -147.317610 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -565.854752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950935 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -164.556 Base-Backbone interact. energy: 0.429 local terms energy: -156.260409 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -51.048 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -513.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106599 (E_RNA) where: Base-Base interactions energy: -372.857 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.073 local terms energy: -141.176590 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -489.863374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.863374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352449 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.294 local terms energy: -136.336792 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -493.822264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.822264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687233 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.157 local terms energy: -131.934100 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -465.545728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677223 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.707 local terms energy: -126.225282 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -433.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.953467 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -133.491 Base-Backbone interact. energy: 8.608 local terms energy: -115.341543 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -367.121213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.121213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921790 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.288 local terms energy: -117.828159 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -568.793876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.934979 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.063 local terms energy: -151.444175 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -577.768266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952750 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.000 local terms energy: -162.861049 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -560.684502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872258 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.016 local terms energy: -154.921151 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.315 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -551.537534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809472 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.002 local terms energy: -160.912846 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -46.291 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -512.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569088 (E_RNA) where: Base-Base interactions energy: -372.571 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.215 local terms energy: -140.783775 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -41.134 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -509.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537844 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -146.653 Base-Backbone interact. energy: 4.542 local terms energy: -124.838899 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -9.621 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -477.618433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.618433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327678 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.413 local terms energy: -128.509663 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -491.164481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620000 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.934 local terms energy: -142.366546 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.677 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -466.313731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.313731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.073856 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -135.428 Base-Backbone interact. energy: 1.468 local terms energy: -114.456127 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -363.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.059353 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -98.892 Base-Backbone interact. energy: 1.556 local terms energy: -100.400670 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -576.985035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099337 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.024 local terms energy: -161.506791 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -572.726346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041238 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.260 local terms energy: -166.632426 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -558.127037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589716 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -159.979 Base-Backbone interact. energy: 0.078 local terms energy: -153.060996 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -549.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727529 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.032 local terms energy: -148.530990 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -531.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878724 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.429 local terms energy: -137.248770 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -487.636926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896225 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -135.333 Base-Backbone interact. energy: 3.011 local terms energy: -127.902909 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 1.259 (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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -488.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.082140 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -130.691 Base-Backbone interact. energy: -1.350 local terms energy: -133.148107 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -458.003048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.003048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552457 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -130.810 Base-Backbone interact. energy: 2.073 local terms energy: -124.742277 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -486.112952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.112952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034464 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -142.290 Base-Backbone interact. energy: 0.347 local terms energy: -124.502410 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 1.922 (S_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: -315.915855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359891 (E_RNA) where: Base-Base interactions energy: -230.573 where: short stacking energy: -79.133 Base-Backbone interact. energy: 2.409 local terms energy: -96.543125 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -573.997524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270248 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.684221 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -49.064 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -576.693657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384597 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.010 local terms energy: -154.330179 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.604 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -572.933092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152108 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.214 local terms energy: -167.092973 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.376 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -538.695462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803428 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.162 local terms energy: -150.824726 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -539.246857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596522 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.005 local terms energy: -151.982675 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -501.146509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.146509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243100 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -126.709 Base-Backbone interact. energy: -2.428 local terms energy: -137.549429 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -506.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560641 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -137.867 Base-Backbone interact. energy: 0.425 local terms energy: -128.816693 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -475.735547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373604 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.894 local terms energy: -124.066771 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -452.700480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.700480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.936679 (E_RNA) where: Base-Base interactions energy: -335.815 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.426 local terms energy: -117.695398 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -329.759496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.759496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.368974 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -83.388 Base-Backbone interact. energy: 0.581 local terms energy: -97.803409 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -580.779844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151859 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -169.065486 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -574.277085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640840 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.539 local terms energy: -166.125873 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -556.406939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557619 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.004 local terms energy: -154.886514 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -531.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005180 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.036 local terms energy: -149.895828 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -42.242 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -566.558306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857664 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.015 local terms energy: -157.091291 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -498.495935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.019840 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -127.491 Base-Backbone interact. energy: 1.127 local terms energy: -134.150031 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -492.544112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.200605 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -142.047 Base-Backbone interact. energy: -1.304 local terms energy: -121.221462 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -33.576 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -482.520137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407055 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -127.072 Base-Backbone interact. energy: 1.673 local terms energy: -128.250272 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -29.311 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -481.605836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.605836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.307114 (E_RNA) where: Base-Base interactions energy: -366.465 where: short stacking energy: -139.728 Base-Backbone interact. energy: 3.051 local terms energy: -120.892816 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -338.513659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.513659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.891512 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -100.536 Base-Backbone interact. energy: 1.338 local terms energy: -88.376861 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -579.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301708 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.043 local terms energy: -165.891673 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -570.723371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806450 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.002 local terms energy: -165.006964 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.083 (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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -560.853043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000612 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.042 local terms energy: -153.352707 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -555.520928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606589 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.575 local terms energy: -145.880641 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -50.442 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -538.945913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202525 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.224 local terms energy: -141.486398 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -487.898738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.561876 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -136.903 Base-Backbone interact. energy: 0.421 local terms energy: -132.741084 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -479.063198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854779 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -134.116 Base-Backbone interact. energy: -1.064 local terms energy: -115.142306 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -480.474222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.474222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852785 (E_RNA) where: Base-Base interactions energy: -340.426 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.051 local terms energy: -140.477482 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -458.123568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.123568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.544834 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.268 local terms energy: -130.505109 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 2.421 (S_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: -344.966197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.966197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071920 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.160 local terms energy: -105.929604 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -575.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577039 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.008 local terms energy: -160.945791 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -573.345163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552336 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.449 local terms energy: -162.514842 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -565.314097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350000 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.919193 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.907 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -555.514723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717292 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.019 local terms energy: -149.845898 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -532.373354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613405 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.317 local terms energy: -149.617723 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.342 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: 484 Temperature: 1.150000 Total energy: -502.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091003 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -135.521 Base-Backbone interact. energy: 5.379 local terms energy: -144.498131 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -35.709 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -490.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279761 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.279 local terms energy: -127.349485 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -468.681528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.681528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.597007 (E_RNA) where: Base-Base interactions energy: -339.944 where: short stacking energy: -128.488 Base-Backbone interact. energy: -1.582 local terms energy: -129.070855 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -451.337410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.337410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.693399 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.819 local terms energy: -115.194234 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -28.329 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -351.003909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.003909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.085188 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.175 local terms energy: -102.577354 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -579.754046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914739 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.578 local terms energy: -155.893721 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -572.038180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349528 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.733210 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -560.822118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855369 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.741356 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -551.598482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038659 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.056 local terms energy: -145.081029 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -556.318342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795839 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.003 local terms energy: -153.896514 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -491.277269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995403 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.466 local terms energy: -142.469209 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -33.320 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -506.789547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.789547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.902259 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -139.185 Base-Backbone interact. energy: 2.788 local terms energy: -138.378853 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.696 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -480.770587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.480158 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.015 local terms energy: -130.894585 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -466.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933410 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -126.610 Base-Backbone interact. energy: 0.755 local terms energy: -128.658823 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -31.543 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -346.458584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.458584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.465531 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -93.777 Base-Backbone interact. energy: 0.163 local terms energy: -100.290968 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -584.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291724 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.009 local terms energy: -165.867424 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.863 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -562.691867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.691867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951242 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.011 local terms energy: -159.518420 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -567.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592230 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.000 local terms energy: -162.572636 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.481 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -550.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859767 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.473 local terms energy: -147.930108 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -546.314220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691332 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.004 local terms energy: -150.147762 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -503.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720939 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.099 local terms energy: -125.998686 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -479.490283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.055631 (E_RNA) where: Base-Base interactions energy: -361.414 where: short stacking energy: -129.756 Base-Backbone interact. energy: 1.170 local terms energy: -119.810831 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -486.772247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.643470 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.368 local terms energy: -130.064311 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -454.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.867413 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -123.147 Base-Backbone interact. energy: 6.291 local terms energy: -118.810992 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 4.166 (S_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: -356.835799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.835799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.023473 (E_RNA) where: Base-Base interactions energy: -270.201 where: short stacking energy: -100.256 Base-Backbone interact. energy: 4.489 local terms energy: -99.312093 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -578.998499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043686 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -158.980 Base-Backbone interact. energy: 0.333 local terms energy: -166.027836 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.222 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -563.200450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517365 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.000 local terms energy: -159.209633 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -571.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387233 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.009 local terms energy: -169.079646 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -561.635365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800102 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.010 local terms energy: -159.456075 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -46.104 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -542.722377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861873 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.077 local terms energy: -146.113541 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.467 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -509.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.090537 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -138.731 Base-Backbone interact. energy: -2.151 local terms energy: -130.004541 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -505.873564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.873564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687843 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -139.443 Base-Backbone interact. energy: 0.898 local terms energy: -144.346883 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -482.100917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.100917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.438139 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -121.292 Base-Backbone interact. energy: 1.425 local terms energy: -143.290325 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -452.843132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.085358 (E_RNA) where: Base-Base interactions energy: -332.053 where: short stacking energy: -123.026 Base-Backbone interact. energy: 3.372 local terms energy: -125.438297 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -348.748119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.748119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.007893 (E_RNA) where: Base-Base interactions energy: -249.824 where: short stacking energy: -90.179 Base-Backbone interact. energy: 6.210 local terms energy: -115.393008 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -577.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034743 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.025172 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -46.025 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -568.165981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583836 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.001 local terms energy: -155.757982 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -564.092909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217981 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.002 local terms energy: -165.394516 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -546.299498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492212 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.052 local terms energy: -151.445366 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.098 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -547.641057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.681807 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.579 local terms energy: -144.719120 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -501.964513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398012 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.439 local terms energy: -126.318406 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -492.555367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.272807 (E_RNA) where: Base-Base interactions energy: -357.021 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.678 local terms energy: -135.573678 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.486 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -473.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.651299 (E_RNA) where: Base-Base interactions energy: -347.569 where: short stacking energy: -129.165 Base-Backbone interact. energy: 0.104 local terms energy: -131.186225 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -449.490102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.490102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.591035 (E_RNA) where: Base-Base interactions energy: -339.791 where: short stacking energy: -128.839 Base-Backbone interact. energy: 1.167 local terms energy: -113.967055 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -363.217359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.253448 (E_RNA) where: Base-Base interactions energy: -268.189 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.263 local terms energy: -103.800940 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -586.441157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584557 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.123 local terms energy: -167.080703 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -577.438990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.438990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560558 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.004 local terms energy: -160.168855 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -567.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770833 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -153.671869 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -555.107961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395445 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.172 local terms energy: -150.366106 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -547.399099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802969 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.004 local terms energy: -154.518206 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -510.311236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146971 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -136.340 Base-Backbone interact. energy: 2.805 local terms energy: -138.918094 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -512.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433584 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -142.638 Base-Backbone interact. energy: 1.237 local terms energy: -139.892556 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -454.485485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.998637 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -126.249 Base-Backbone interact. energy: -1.029 local terms energy: -110.136660 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -460.693238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.008645 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.666 local terms energy: -120.856061 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -350.724647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.724647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.813289 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -95.657 Base-Backbone interact. energy: 0.718 local terms energy: -107.579444 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.371314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493450 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -169.769484 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -574.942581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967732 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.186861 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -572.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838420 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.005 local terms energy: -156.082049 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -554.896083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994576 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.122 local terms energy: -148.315481 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -510.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781722 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -145.433 Base-Backbone interact. energy: 1.246 local terms energy: -130.960394 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.833 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -537.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043416 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.618 local terms energy: -149.809701 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -40.442 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -490.051180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481279 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -128.903 Base-Backbone interact. energy: 0.261 local terms energy: -127.532577 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -464.025011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428178 (E_RNA) where: Base-Base interactions energy: -337.825 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.514 local terms energy: -128.089108 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -482.137747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043038 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.752 local terms energy: -120.537472 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -356.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.587197 (E_RNA) where: Base-Base interactions energy: -267.155 where: short stacking energy: -87.113 Base-Backbone interact. energy: 0.634 local terms energy: -98.065985 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -576.237027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644039 (E_RNA) where: Base-Base interactions energy: -412.939 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.212 local terms energy: -163.493253 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -569.569111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646172 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.334 local terms energy: -159.399025 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -567.664209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867381 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.007 local terms energy: -153.535909 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -517.034487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569952 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -141.894 Base-Backbone interact. energy: 1.075 local terms energy: -145.271922 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -33.764 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -553.209089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.428633 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.520 local terms energy: -157.846608 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -506.615893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.615893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.192883 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.882 local terms energy: -134.138790 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -520.816370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443820 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.114 local terms energy: -146.109011 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -44.722 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -468.377168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.744362 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.044 local terms energy: -131.775902 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -450.869926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097087 (E_RNA) where: Base-Base interactions energy: -330.668 where: short stacking energy: -118.584 Base-Backbone interact. energy: -1.659 local terms energy: -122.769446 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -344.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.376023 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.173 local terms energy: -106.916079 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -578.185238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.185238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476606 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.404 local terms energy: -162.489175 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.373 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: 492 Temperature: 0.950000 Total energy: -578.346886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825637 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.003 local terms energy: -154.860511 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -48.649 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: 492 Temperature: 1.000000 Total energy: -566.283757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365693 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.004 local terms energy: -154.148316 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -518.734051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146267 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -143.221 Base-Backbone interact. energy: 1.198 local terms energy: -145.707898 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -536.760804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.760804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530012 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.004 local terms energy: -146.433632 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.721 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: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -509.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.278528 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -139.472 Base-Backbone interact. energy: 0.910 local terms energy: -139.888221 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -461.694580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.694580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.022357 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.249 local terms energy: -117.599896 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.885 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -512.971000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112497 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.017 local terms energy: -137.902821 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -43.930 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -466.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.847921 (E_RNA) where: Base-Base interactions energy: -339.726 where: short stacking energy: -130.211 Base-Backbone interact. energy: 1.918 local terms energy: -131.398286 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -331.986954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.986954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.303948 (E_RNA) where: Base-Base interactions energy: -240.536 where: short stacking energy: -82.491 Base-Backbone interact. energy: -1.220 local terms energy: -96.547882 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -579.761417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187251 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.331 local terms energy: -159.530781 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.178 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -570.348204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687758 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.292 local terms energy: -164.247424 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.384 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: 493 Temperature: 1.000000 Total energy: -576.741070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967928 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.002 local terms energy: -162.887960 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.859 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: 493 Temperature: 1.050000 Total energy: -548.581525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.581525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199924 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.003 local terms energy: -148.462509 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -518.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399854 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.489 local terms energy: -140.663924 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -36.783 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -508.704908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.704908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320596 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -149.160 Base-Backbone interact. energy: 0.964 local terms energy: -131.255999 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -461.361049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.361049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898208 (E_RNA) where: Base-Base interactions energy: -328.291 where: short stacking energy: -118.571 Base-Backbone interact. energy: -1.528 local terms energy: -138.079130 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 6.537 (S_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: 493 Temperature: 1.250000 Total energy: -518.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709693 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.007 local terms energy: -146.927599 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -44.409 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -451.301640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.301640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.711273 (E_RNA) where: Base-Base interactions energy: -331.476 where: short stacking energy: -124.373 Base-Backbone interact. energy: -1.304 local terms energy: -122.931015 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.123 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -345.556583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.544880 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -89.099 Base-Backbone interact. energy: 3.051 local terms energy: -98.467319 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -576.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026379 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.003 local terms energy: -158.901622 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -564.273518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539554 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.059 local terms energy: -160.549504 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -553.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854375 (E_RNA) where: Base-Base interactions energy: -395.554 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.003 local terms energy: -158.479293 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -563.534204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972368 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.009 local terms energy: -157.636801 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -522.106400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.106400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461144 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.863 local terms energy: -147.120314 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -503.165144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.165144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084485 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -137.607 Base-Backbone interact. energy: 0.581 local terms energy: -132.176374 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.919 (S_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: 494 Temperature: 1.200000 Total energy: -522.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381389 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.162 local terms energy: -137.546905 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -43.583 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -470.470670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087641 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.649 local terms energy: -127.138228 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 6.617 (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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -441.044600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.044600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084689 (E_RNA) where: Base-Base interactions energy: -328.573 where: short stacking energy: -120.151 Base-Backbone interact. energy: 0.635 local terms energy: -114.146641 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -345.605525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.605525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.854651 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -96.629 Base-Backbone interact. energy: 5.382 local terms energy: -101.719819 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -581.493525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656291 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -166.360205 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.681 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: 495 Temperature: 0.950000 Total energy: -565.791128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930728 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.353 local terms energy: -153.811070 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -561.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371706 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.042 local terms energy: -161.144238 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -556.975664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370780 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.002 local terms energy: -166.474017 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -514.677759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.218344 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -141.539 Base-Backbone interact. energy: 1.271 local terms energy: -137.157430 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -536.522696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147863 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.617 local terms energy: -143.985390 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -475.368814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154766 (E_RNA) where: Base-Base interactions energy: -344.931 where: short stacking energy: -123.777 Base-Backbone interact. energy: 3.478 local terms energy: -134.700885 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -465.964695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873052 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -127.626 Base-Backbone interact. energy: 4.959 local terms energy: -131.870954 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -30.052 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: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -461.395794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485478 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -124.362 Base-Backbone interact. energy: 0.333 local terms energy: -118.947735 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -380.463828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.532923 (E_RNA) where: Base-Base interactions energy: -279.153 where: short stacking energy: -104.470 Base-Backbone interact. energy: 1.429 local terms energy: -109.124970 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -572.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425154 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.150 local terms energy: -162.754115 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -568.415683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651274 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.632 local terms energy: -164.837044 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.069 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: 496 Temperature: 1.000000 Total energy: -562.720017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897668 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.209 local terms energy: -154.278528 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -567.102699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355873 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.003 local terms energy: -160.370866 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -554.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627024 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.007 local terms energy: -149.940889 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -501.612287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.612287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304666 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -141.682 Base-Backbone interact. energy: 3.971 local terms energy: -137.261195 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -505.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442905 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.450 local terms energy: -128.605332 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -35.862 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: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -459.017920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.017920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.519518 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -122.487 Base-Backbone interact. energy: 2.486 local terms energy: -128.088188 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -463.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008895 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -117.998 Base-Backbone interact. energy: 0.606 local terms energy: -138.320336 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -29.047 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -375.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.697438 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -82.372 Base-Backbone interact. energy: -2.459 local terms energy: -109.524750 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -582.224999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361582 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.001 local terms energy: -161.516470 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.450 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -571.783416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032827 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.003 local terms energy: -161.464046 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -565.780016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852825 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.013 local terms energy: -155.801635 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -563.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121580 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.001 local terms energy: -161.731276 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -541.899965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385071 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.109 local terms energy: -149.597684 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -44.590 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: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -494.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015086 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -132.329 Base-Backbone interact. energy: 2.099 local terms energy: -132.086686 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -35.606 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -485.464963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.464963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.088253 (E_RNA) where: Base-Base interactions energy: -358.617 where: short stacking energy: -134.332 Base-Backbone interact. energy: 3.387 local terms energy: -132.858848 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 2.623 (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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -472.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624570 (E_RNA) where: Base-Base interactions energy: -350.398 where: short stacking energy: -130.822 Base-Backbone interact. energy: -1.167 local terms energy: -127.059225 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -486.106841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178257 (E_RNA) where: Base-Base interactions energy: -346.864 where: short stacking energy: -128.490 Base-Backbone interact. energy: -0.192 local terms energy: -141.122130 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -36.622 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -378.542265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875897 (E_RNA) where: Base-Base interactions energy: -276.734 where: short stacking energy: -104.959 Base-Backbone interact. energy: 2.557 local terms energy: -111.699335 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -575.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803222 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.162 local terms energy: -159.253705 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.248 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -561.841985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020017 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.088 local terms energy: -162.000883 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -567.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017299 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.130214 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -553.957967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362829 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.192 local terms energy: -156.680639 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.061 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -558.034513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.034513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290394 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.008 local terms energy: -159.132577 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.462 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: 498 Temperature: 1.150000 Total energy: -502.835379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.835379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470513 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -137.152 Base-Backbone interact. energy: 2.093 local terms energy: -142.367761 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -34.761 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -518.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015658 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.192 local terms energy: -138.283171 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -475.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665043 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.296 local terms energy: -118.276489 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -469.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.902837 (E_RNA) where: Base-Base interactions energy: -347.806 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.396 local terms energy: -122.701411 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -375.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326601 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -92.491 Base-Backbone interact. energy: -2.673 local terms energy: -112.193635 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -584.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284619 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -166.045806 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -570.107253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411292 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.334987 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -553.907986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044624 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.005 local terms energy: -161.368532 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -553.085670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095892 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.287 local terms energy: -159.027834 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -46.222 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -541.445555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.054751 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.303 local terms energy: -150.345002 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -45.785 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -496.414459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.414459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164690 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.653 local terms energy: -136.044131 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -36.433 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -483.819404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.819404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.415581 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.281 local terms energy: -130.118638 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -34.493 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -471.865790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.865790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256068 (E_RNA) where: Base-Base interactions energy: -343.033 where: short stacking energy: -131.472 Base-Backbone interact. energy: -1.653 local terms energy: -131.500615 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -463.703308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.707341 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.915 local terms energy: -121.714183 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -28.305 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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -371.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721869 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -97.914 Base-Backbone interact. energy: 0.727 local terms energy: -97.267206 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/BAG1-d93b56c5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE