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/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H194-358e19da/inputs/seq.fa: 2 curr_seq: _GCAGGUGGAUCAUUUGAGGUC_ curr_seq: _GACCUCAAAUGAUCCACCUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAGGUGGAUCAUUUGAGGUC chainId: B, chainSeq: GACCUCAAAUGAUCCACCUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 650.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486567 (E_RNA) where: Base-Base interactions energy: -7.954 where: short stacking energy: -7.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -345.892533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896727 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.610 local terms energy: -121.046202 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -388.448109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.448109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.137427 (E_RNA) where: Base-Base interactions energy: -280.400 where: short stacking energy: -81.761 Base-Backbone interact. energy: -2.106 local terms energy: -114.080803 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -354.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.353293 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.016 local terms energy: -123.445752 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -305.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191676 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.428 local terms energy: -95.892228 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -352.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.571882 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -91.048 Base-Backbone interact. energy: 0.519 local terms energy: -117.074830 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -345.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299077 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -98.489 Base-Backbone interact. energy: 1.108 local terms energy: -99.038623 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -336.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.126410 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -91.908 Base-Backbone interact. energy: -0.869 local terms energy: -103.376987 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -319.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.934357 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -88.168 Base-Backbone interact. energy: -1.133 local terms energy: -97.973025 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 17.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -358.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.341934 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.134 local terms energy: -88.083083 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -324.700491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.517831 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.886 local terms energy: -98.642023 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -385.677972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.677972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181206 (E_RNA) where: Base-Base interactions energy: -294.130 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.523 local terms energy: -96.282058 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 4.503 (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: 3 Temperature: 0.950000 Total energy: -384.567297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.254286 (E_RNA) where: Base-Base interactions energy: -280.896 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.102 local terms energy: -116.256514 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -425.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.937595 (E_RNA) where: Base-Base interactions energy: -311.663 where: short stacking energy: -110.747 Base-Backbone interact. energy: 4.073 local terms energy: -128.384499 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -405.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.661883 (E_RNA) where: Base-Base interactions energy: -291.979 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.577 local terms energy: -121.210931 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -385.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470586 (E_RNA) where: Base-Base interactions energy: -279.045 where: short stacking energy: -106.542 Base-Backbone interact. energy: -1.353 local terms energy: -118.971197 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -396.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.263642 (E_RNA) where: Base-Base interactions energy: -284.124 where: short stacking energy: -106.132 Base-Backbone interact. energy: -1.075 local terms energy: -116.064358 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -424.765234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.765234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.967586 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.342 local terms energy: -100.819684 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -424.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.733548 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.113 local terms energy: -121.792468 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -382.950037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.950037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.292007 (E_RNA) where: Base-Base interactions energy: -297.510 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.619 local terms energy: -97.249498 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -382.017460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034748 (E_RNA) where: Base-Base interactions energy: -284.091 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.099 local terms energy: -107.844474 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.647933 (E_RNA) where: Base-Base interactions energy: -298.367 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.199 local terms energy: -117.081489 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 4.772 (S_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: 4 Temperature: 0.950000 Total energy: -378.617208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.617208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.985835 (E_RNA) where: Base-Base interactions energy: -271.456 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.352 local terms energy: -118.178439 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -444.532527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.357961 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.477 local terms energy: -131.238358 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -411.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.522519 (E_RNA) where: Base-Base interactions energy: -315.467 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.054 local terms energy: -97.001890 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -455.477168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.477168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903529 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.060 local terms energy: -126.064848 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 4.426 (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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -456.477438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.184041 (E_RNA) where: Base-Base interactions energy: -345.882 where: short stacking energy: -118.658 Base-Backbone interact. energy: -1.253 local terms energy: -115.048677 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -434.360851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.360851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.371492 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.884 local terms energy: -123.445810 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -402.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.829907 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.386 local terms energy: -106.104659 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -34.070 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -408.999297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.097678 (E_RNA) where: Base-Base interactions energy: -306.487 where: short stacking energy: -122.751 Base-Backbone interact. energy: 5.248 local terms energy: -122.473702 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -365.497460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803319 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.445 local terms energy: -112.438146 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -407.104207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.104207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543528 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.606 local terms energy: -127.762597 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -458.738828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.235067 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -114.196 Base-Backbone interact. energy: -1.324 local terms energy: -109.101353 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.735271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.075815 (E_RNA) where: Base-Base interactions energy: -296.245 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.650 local terms energy: -121.180788 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 12.341 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -479.992512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.992512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493266 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.298 local terms energy: -132.700577 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -397.508844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988616 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.049 local terms energy: -108.353113 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -479.222431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.063687 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.055 local terms energy: -132.672923 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -460.560023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.728863 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -111.112 Base-Backbone interact. energy: 0.041 local terms energy: -113.488183 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -429.599838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.599838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.681472 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.547 local terms energy: -118.750631 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.956561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021519 (E_RNA) where: Base-Base interactions energy: -285.831 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.362 local terms energy: -104.827655 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -366.624476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.624476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343293 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.185 local terms energy: -92.619813 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 5.719 (S_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: 6 Temperature: 0.900000 Total energy: -481.657780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.657780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.174148 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -125.157 Base-Backbone interact. energy: -2.193 local terms energy: -116.633940 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -425.746546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.746546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288259 (E_RNA) where: Base-Base interactions energy: -309.042 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.398 local terms energy: -124.848542 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 8.542 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -505.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122954 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.807 local terms energy: -128.090681 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -382.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.833992 (E_RNA) where: Base-Base interactions energy: -277.296 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.269 local terms energy: -118.268849 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.102012 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -130.320 Base-Backbone interact. energy: 0.231 local terms energy: -125.390381 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -431.073005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.073005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.547600 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.054 local terms energy: -127.984319 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -441.768310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.768310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792992 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.398 local terms energy: -125.891430 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -412.070051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.070051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431876 (E_RNA) where: Base-Base interactions energy: -312.597 where: short stacking energy: -108.914 Base-Backbone interact. energy: 1.675 local terms energy: -107.509096 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -374.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812842 (E_RNA) where: Base-Base interactions energy: -275.359 where: short stacking energy: -110.313 Base-Backbone interact. energy: -0.532 local terms energy: -110.920994 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -374.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787577 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.215 local terms energy: -115.500030 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -480.787440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.787440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.912418 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -124.062 Base-Backbone interact. energy: -1.001 local terms energy: -117.305373 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -516.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692947 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -134.336 Base-Backbone interact. energy: 1.486 local terms energy: -139.211914 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -34.377 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -419.363249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.363249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.087829 (E_RNA) where: Base-Base interactions energy: -304.089 where: short stacking energy: -101.233 Base-Backbone interact. energy: 0.044 local terms energy: -120.042314 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -495.143086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.143086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.379230 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -123.322 Base-Backbone interact. energy: 0.321 local terms energy: -134.627784 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -396.973560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.973560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.188792 (E_RNA) where: Base-Base interactions energy: -283.578 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.729 local terms energy: -121.881849 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 9.215 (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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -406.709756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.709756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762427 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -106.250 Base-Backbone interact. energy: 0.140 local terms energy: -99.178300 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 7.053 (S_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: 7 Temperature: 1.200000 Total energy: -435.330063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.869544 (E_RNA) where: Base-Base interactions energy: -334.473 where: short stacking energy: -133.697 Base-Backbone interact. energy: 6.404 local terms energy: -117.800134 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -434.736618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078301 (E_RNA) where: Base-Base interactions energy: -321.998 where: short stacking energy: -124.764 Base-Backbone interact. energy: -1.118 local terms energy: -122.962101 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 11.342 (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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -413.598845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.598845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.911926 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.655 local terms energy: -124.671966 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 12.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -389.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.247146 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -109.665 Base-Backbone interact. energy: 2.474 local terms energy: -117.535447 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -531.433919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759644 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -143.220 Base-Backbone interact. energy: 0.282 local terms energy: -133.965362 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -469.662389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679168 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -125.588 Base-Backbone interact. energy: 0.634 local terms energy: -112.486445 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -506.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766491 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.003 local terms energy: -135.894342 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 1.973 (S_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: 8 Temperature: 1.050000 Total energy: -421.307862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.307862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.827450 (E_RNA) where: Base-Base interactions energy: -306.737 where: short stacking energy: -106.124 Base-Backbone interact. energy: -1.945 local terms energy: -120.144758 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -455.838266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.838266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184121 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.348 local terms energy: -113.830370 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -426.453757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.453757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901287 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.207 local terms energy: -107.351772 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -449.922630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.922630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.957085 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.650 local terms energy: -133.642563 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 15.034 (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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -450.194180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.009975 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.960 local terms energy: -119.298429 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -433.070021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.070021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948857 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.523 local terms energy: -117.306356 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -388.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923179 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -112.211 Base-Backbone interact. energy: 0.783 local terms energy: -110.061084 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -534.070079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451646 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -138.786 Base-Backbone interact. energy: 3.373 local terms energy: -146.054639 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -516.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858325 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.009 local terms energy: -136.896596 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -459.497971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957292 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.005 local terms energy: -115.305434 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -27.607 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -452.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.571189 (E_RNA) where: Base-Base interactions energy: -344.922 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.007 local terms energy: -115.641449 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -391.623792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.310651 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.354 local terms energy: -129.641625 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 10.687 (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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -452.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.681224 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -126.796 Base-Backbone interact. energy: 0.669 local terms energy: -133.014143 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -412.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.372288 (E_RNA) where: Base-Base interactions energy: -291.154 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.119 local terms energy: -128.099495 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -522.937886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780013 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.640 local terms energy: -129.277058 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -437.030961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.030961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.954013 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -122.871 Base-Backbone interact. energy: 0.209 local terms energy: -111.710415 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 7.923 (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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -385.112788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247970 (E_RNA) where: Base-Base interactions energy: -287.550 where: short stacking energy: -111.119 Base-Backbone interact. energy: 6.486 local terms energy: -119.184149 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 15.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -538.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.670857 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.341 local terms energy: -147.087249 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -35.204 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -521.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640979 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.020 local terms energy: -140.279237 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -467.554143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.554143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908545 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -125.194 Base-Backbone interact. energy: -0.134 local terms energy: -116.401101 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -435.361696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.361696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.612903 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.537 local terms energy: -97.109969 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -458.952554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.843448 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -121.180 Base-Backbone interact. energy: -1.188 local terms energy: -142.136043 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 9.891 (S_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: 10 Temperature: 1.150000 Total energy: -387.093397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.093397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.027115 (E_RNA) where: Base-Base interactions energy: -274.578 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.323 local terms energy: -124.125973 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 11.934 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -533.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359011 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.084 local terms energy: -125.145475 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.776 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -415.024918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.478354 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.153 local terms energy: -103.945342 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -458.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482556 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.238 local terms energy: -110.160266 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.374846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.374846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.426758 (E_RNA) where: Base-Base interactions energy: -286.095 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.717 local terms energy: -112.614394 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.340 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -532.116748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843810 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.412 local terms energy: -134.929970 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.500 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -522.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687886 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.049 local terms energy: -135.150695 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -469.670983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.670983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.238923 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -117.096 Base-Backbone interact. energy: 0.472 local terms energy: -126.546346 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -29.795 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -487.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.564091 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -136.983 Base-Backbone interact. energy: 2.182 local terms energy: -139.680162 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -458.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737118 (E_RNA) where: Base-Base interactions energy: -339.889 where: short stacking energy: -118.802 Base-Backbone interact. energy: -1.751 local terms energy: -121.097745 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -533.930060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.319287 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.127 local terms energy: -140.266761 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.885139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.885139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.181280 (E_RNA) where: Base-Base interactions energy: -324.478 where: short stacking energy: -113.377 Base-Backbone interact. energy: 0.010 local terms energy: -119.713109 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -479.106786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.566725 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.565 local terms energy: -127.690665 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -442.908719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.908719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.987230 (E_RNA) where: Base-Base interactions energy: -334.928 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.095 local terms energy: -111.965052 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -364.379928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.379928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230504 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -102.444 Base-Backbone interact. energy: -2.206 local terms energy: -106.313851 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 13.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -519.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.677467 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.051 local terms energy: -128.054920 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -513.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051574 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -140.431 Base-Backbone interact. energy: 1.050 local terms energy: -131.778066 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -509.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.053065 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.865 local terms energy: -123.364884 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 7.592 (S_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: 12 Temperature: 1.050000 Total energy: -465.875165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.542709 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.077 local terms energy: -122.652180 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 5.668 (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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -554.221210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439137 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.001 local terms energy: -137.122653 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -444.306111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.306111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.619459 (E_RNA) where: Base-Base interactions energy: -331.673 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.758 local terms energy: -116.188749 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206453 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -139.501 Base-Backbone interact. energy: 0.211 local terms energy: -133.269273 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -426.198936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185965 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -110.270 Base-Backbone interact. energy: -1.426 local terms energy: -118.335020 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 4.987 (S_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: 12 Temperature: 1.300000 Total energy: -355.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.014829 (E_RNA) where: Base-Base interactions energy: -265.774 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.603 local terms energy: -103.637954 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -457.826296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.795415 (E_RNA) where: Base-Base interactions energy: -342.483 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.079 local terms energy: -119.232868 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -527.162701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.162701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.235297 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.052 local terms energy: -140.265721 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -512.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938366 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.445 local terms energy: -128.093903 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 4.434 (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: 13 Temperature: 1.000000 Total energy: -498.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439814 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -139.972 Base-Backbone interact. energy: 0.657 local terms energy: -128.507701 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 8.361 (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: 13 Temperature: 1.050000 Total energy: -556.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995468 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.001 local terms energy: -148.550355 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -44.017 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: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -448.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838909 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.015 local terms energy: -113.862246 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -493.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.254861 (E_RNA) where: Base-Base interactions energy: -372.367 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.170 local terms energy: -124.718701 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -36.784 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -426.570177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.570177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.629573 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.457 local terms energy: -108.989294 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -366.093008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.883192 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -107.557 Base-Backbone interact. energy: -1.302 local terms energy: -117.542999 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -411.562576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.562576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.934909 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.701 local terms energy: -102.943122 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -477.648613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.223434 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.097 local terms energy: -128.870204 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.889604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.957058 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.388 local terms energy: -146.386369 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -38.119 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.337107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848294 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -148.503 Base-Backbone interact. energy: 0.327 local terms energy: -144.505087 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -571.627116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758311 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.006 local terms energy: -142.266051 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -479.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783851 (E_RNA) where: Base-Base interactions energy: -360.037 where: short stacking energy: -132.685 Base-Backbone interact. energy: 2.406 local terms energy: -129.152868 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 6.957 (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: 14 Temperature: 1.100000 Total energy: -503.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967280 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.370 local terms energy: -128.968434 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -37.448 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -460.377966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.377966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998696 (E_RNA) where: Base-Base interactions energy: -350.921 where: short stacking energy: -116.778 Base-Backbone interact. energy: 0.697 local terms energy: -111.775362 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: 0.724 tors. eta vs tors. theta energy: -27.959 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -432.828655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.942276 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.647 local terms energy: -112.681713 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -388.801227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.801227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.523302 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -113.079 Base-Backbone interact. energy: -1.158 local terms energy: -106.473783 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 17.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -460.633251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723393 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.729 local terms energy: -122.956450 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 6.090 (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: 14 Temperature: 1.350000 Total energy: -436.703784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.703784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.503929 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -121.896 Base-Backbone interact. energy: -1.857 local terms energy: -110.222552 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -533.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114045 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -144.257 Base-Backbone interact. energy: 1.406 local terms energy: -134.010890 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -34.380 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -576.432745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910578 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.598 local terms energy: -156.396417 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -515.929796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322999 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.890 local terms energy: -142.560571 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 6.393 (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: 15 Temperature: 1.050000 Total energy: -521.628693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.628693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.252246 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.132 local terms energy: -130.257082 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -469.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488964 (E_RNA) where: Base-Base interactions energy: -350.386 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.079 local terms energy: -129.023333 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -445.092179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.092179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393433 (E_RNA) where: Base-Base interactions energy: -329.917 where: short stacking energy: -124.031 Base-Backbone interact. energy: 2.304 local terms energy: -119.780632 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -28.360 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -424.274975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.274975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.691568 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.263 local terms energy: -110.479391 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -484.001557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039472 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.315 local terms energy: -132.134122 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 10.038 (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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -382.256113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.256113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.228115 (E_RNA) where: Base-Base interactions energy: -283.931 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.796 local terms energy: -119.500766 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 21.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.661871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.330455 (E_RNA) where: Base-Base interactions energy: -326.256 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.785 local terms energy: -98.289577 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -598.601610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843498 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.046 local terms energy: -155.240075 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.191 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.214051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829728 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.075 local terms energy: -126.995314 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -33.219 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -534.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849436 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.147 local terms energy: -134.542490 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -513.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870483 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -141.570 Base-Backbone interact. energy: 0.057 local terms energy: -135.458344 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -447.929802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.666318 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -114.949 Base-Backbone interact. energy: 2.369 local terms energy: -110.048092 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -27.934 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.281041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.281041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143757 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.719 local terms energy: -116.232113 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -504.741285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016736 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.080 local terms energy: -131.395606 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -407.918034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.918034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.310308 (E_RNA) where: Base-Base interactions energy: -311.646 where: short stacking energy: -117.593 Base-Backbone interact. energy: -2.028 local terms energy: -100.877346 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -437.629871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.629871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.261338 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -124.594 Base-Backbone interact. energy: 2.692 local terms energy: -113.814135 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -364.530477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.530477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821251 (E_RNA) where: Base-Base interactions energy: -262.212 where: short stacking energy: -107.304 Base-Backbone interact. energy: 0.026 local terms energy: -121.635711 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 19.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -585.945370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156002 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.014 local terms energy: -150.241199 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -44.775 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -546.133312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388769 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.123 local terms energy: -142.316469 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -38.521 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -527.699509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.699509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.808677 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.458 local terms energy: -142.460154 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.830 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -516.018405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.018405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560392 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -145.900 Base-Backbone interact. energy: 1.478 local terms energy: -139.917845 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -464.681375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789930 (E_RNA) where: Base-Base interactions energy: -341.446 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.740 local terms energy: -125.603868 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -511.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410274 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -146.057 Base-Backbone interact. energy: 0.952 local terms energy: -139.021544 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -422.626700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.626700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163654 (E_RNA) where: Base-Base interactions energy: -312.525 where: short stacking energy: -114.082 Base-Backbone interact. energy: -1.148 local terms energy: -114.490859 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 5.537 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -452.165813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.979853 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -130.017 Base-Backbone interact. energy: 0.155 local terms energy: -106.509919 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -411.482283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.295964 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -106.943 Base-Backbone interact. energy: -1.143 local terms energy: -118.339749 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 14.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -379.412474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.412474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.790760 (E_RNA) where: Base-Base interactions energy: -276.720 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.721 local terms energy: -114.349786 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 12.378 (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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -571.758752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547068 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.189 local terms energy: -154.396390 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -43.445 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -587.023752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.203365 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.005 local terms energy: -150.659263 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -530.921214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821047 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -140.686 Base-Backbone interact. energy: 1.448 local terms energy: -141.939358 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -34.896 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.546635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.761058 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.080 local terms energy: -133.521078 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 6.214 (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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -518.045964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493568 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -136.174 Base-Backbone interact. energy: 0.291 local terms energy: -145.239645 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -432.752573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.752573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.535550 (E_RNA) where: Base-Base interactions energy: -325.162 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.311 local terms energy: -112.062867 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -479.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.895319 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.227 local terms energy: -127.998822 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -431.576661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.576661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.870692 (E_RNA) where: Base-Base interactions energy: -325.376 where: short stacking energy: -120.619 Base-Backbone interact. energy: 2.068 local terms energy: -114.562418 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 6.294 (S_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: 18 Temperature: 1.300000 Total energy: -433.726037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.726037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.483912 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.173 local terms energy: -128.457983 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -371.974680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477614 (E_RNA) where: Base-Base interactions energy: -281.750 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.943 local terms energy: -103.784208 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 14.503 (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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -591.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626392 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.060 local terms energy: -162.859307 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -590.647265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012646 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.005 local terms energy: -148.187856 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.375 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -524.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.400089 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -147.260 Base-Backbone interact. energy: 0.245 local terms energy: -126.506829 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -516.211739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.211739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767764 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -136.912 Base-Backbone interact. energy: 0.330 local terms energy: -137.489324 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -519.942889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.182713 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.251 local terms energy: -133.000552 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -504.893702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629364 (E_RNA) where: Base-Base interactions energy: -378.903 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.179 local terms energy: -128.853706 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -435.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114695 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.780 local terms energy: -111.024277 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -444.559501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.559501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.181794 (E_RNA) where: Base-Base interactions energy: -324.857 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.718 local terms energy: -125.606618 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -418.995072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.995072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.545832 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -120.746 Base-Backbone interact. energy: 1.511 local terms energy: -112.273324 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 11.551 (S_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: 19 Temperature: 1.350000 Total energy: -359.592732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.592732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004072 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.471 local terms energy: -109.575045 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -600.926418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285990 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.041 local terms energy: -154.511285 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.595 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: 20 Temperature: 0.950000 Total energy: -582.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458905 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.063 local terms energy: -152.616712 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -515.923510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.308140 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -137.051 Base-Backbone interact. energy: 1.550 local terms energy: -134.187882 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -540.447933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121631 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.308 local terms energy: -142.926272 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -521.775711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492746 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.031 local terms energy: -130.507231 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.607 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -507.080560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868304 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.117 local terms energy: -125.575257 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.788 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -456.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.468244 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -128.943 Base-Backbone interact. energy: 0.241 local terms energy: -111.938642 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -437.469947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.469947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306972 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -120.552 Base-Backbone interact. energy: 5.690 local terms energy: -122.938435 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -419.957358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.957358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988338 (E_RNA) where: Base-Base interactions energy: -300.633 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.467 local terms energy: -127.888823 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -371.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314303 (E_RNA) where: Base-Base interactions energy: -280.430 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.975 local terms energy: -99.908692 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -610.086299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254006 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -161.367865 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -588.131622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279476 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.430 local terms energy: -157.419783 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.622 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.862343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146308 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.112 local terms energy: -152.757944 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.439 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -538.774074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.774074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731247 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.281 local terms energy: -146.855485 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.170 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -526.391612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506162 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -137.389 Base-Backbone interact. energy: 0.690 local terms energy: -134.681066 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -35.993 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -513.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298356 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -139.989 Base-Backbone interact. energy: 0.248 local terms energy: -144.533756 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.650 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -459.450327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.004856 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -134.413 Base-Backbone interact. energy: 2.715 local terms energy: -126.663415 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -415.994609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.994609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.794876 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -113.245 Base-Backbone interact. energy: 2.011 local terms energy: -122.272680 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 11.800 (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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -441.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.785480 (E_RNA) where: Base-Base interactions energy: -322.495 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.311 local terms energy: -130.979580 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 11.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -369.461714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.461714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.112037 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -105.883 Base-Backbone interact. energy: 0.177 local terms energy: -124.380075 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -597.945794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171064 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -154.333965 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.928 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: 22 Temperature: 0.950000 Total energy: -598.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485206 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.194 local terms energy: -161.352391 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -538.238144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.418289 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -153.346 Base-Backbone interact. energy: 0.883 local terms energy: -138.879670 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.813 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -513.152661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.152661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524006 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.558 local terms energy: -136.273559 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -524.200908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536205 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -135.289 Base-Backbone interact. energy: 0.545 local terms energy: -135.247503 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -514.126174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129998 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -145.180 Base-Backbone interact. energy: 1.328 local terms energy: -139.518343 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -464.728500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451509 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.551 local terms energy: -111.250353 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -33.006 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -427.254738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.254738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.401242 (E_RNA) where: Base-Base interactions energy: -320.474 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.892 local terms energy: -115.034546 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -433.120318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.120318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.828909 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -125.856 Base-Backbone interact. energy: -1.236 local terms energy: -109.272982 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 14.709 (S_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: 22 Temperature: 1.350000 Total energy: -339.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760491 (E_RNA) where: Base-Base interactions energy: -252.251 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.731 local terms energy: -105.777828 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 19.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -602.445391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660917 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.005 local terms energy: -158.067112 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -588.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074617 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.058 local terms energy: -165.207798 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -544.786477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049052 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.146 local terms energy: -146.030660 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -541.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033716 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.533 local terms energy: -143.472083 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -503.742475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912916 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -142.888 Base-Backbone interact. energy: 1.528 local terms energy: -139.405276 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -511.755006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570349 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -139.107 Base-Backbone interact. energy: 0.257 local terms energy: -150.055974 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -482.183447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.183447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160455 (E_RNA) where: Base-Base interactions energy: -358.465 where: short stacking energy: -127.760 Base-Backbone interact. energy: -1.311 local terms energy: -123.385088 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -422.411922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.411922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.087340 (E_RNA) where: Base-Base interactions energy: -308.377 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.923 local terms energy: -119.787239 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 6.675 (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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -422.413200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.413200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.314735 (E_RNA) where: Base-Base interactions energy: -317.531 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.293 local terms energy: -116.491094 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 11.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -351.930655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200779 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.764 local terms energy: -99.952054 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 12.270 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -607.127777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289676 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.043 local terms energy: -161.122137 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -588.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075420 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.037 local terms energy: -161.442528 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -551.815613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592645 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -154.300 Base-Backbone interact. energy: 3.682 local terms energy: -143.527412 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -534.745116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572534 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.304 local terms energy: -140.952131 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.827 (S_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: 24 Temperature: 1.100000 Total energy: -505.066956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836142 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -140.909 Base-Backbone interact. energy: 0.339 local terms energy: -139.496960 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -512.835243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908388 (E_RNA) where: Base-Base interactions energy: -378.713 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.498 local terms energy: -134.698139 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.433 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -516.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542377 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.417 local terms energy: -123.757298 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -460.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748680 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.576 local terms energy: -132.046043 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -434.594428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.506645 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -127.417 Base-Backbone interact. energy: 0.125 local terms energy: -120.755792 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -355.739692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.739692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887020 (E_RNA) where: Base-Base interactions energy: -273.641 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.974 local terms energy: -93.271366 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -618.566554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.674712 (E_RNA) where: Base-Base interactions energy: -454.858 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.816174 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -552.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438944 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -148.282 Base-Backbone interact. energy: 0.098 local terms energy: -148.965300 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.079 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -580.232774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956934 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.003 local terms energy: -154.246597 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -523.748322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055815 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -148.032 Base-Backbone interact. energy: 0.463 local terms energy: -128.519946 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.396676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627579 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -149.690 Base-Backbone interact. energy: 1.423 local terms energy: -139.236529 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -38.287 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -550.986027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917056 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -160.721 Base-Backbone interact. energy: -1.353 local terms energy: -133.409113 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -43.473 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -493.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844724 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -137.066 Base-Backbone interact. energy: 1.224 local terms energy: -120.281002 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -439.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.774234 (E_RNA) where: Base-Base interactions energy: -329.322 where: short stacking energy: -120.391 Base-Backbone interact. energy: 0.924 local terms energy: -126.375450 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 15.574 (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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -411.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154595 (E_RNA) where: Base-Base interactions energy: -308.763 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.098 local terms energy: -109.293236 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 6.970 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -385.903252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.903252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.147853 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.040 local terms energy: -114.928656 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -33.085 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -613.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.501579 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.002 local terms energy: -167.672676 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -555.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.698443 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.178 local terms energy: -137.504976 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -38.711 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -581.094387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351566 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.202 local terms energy: -145.314782 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -533.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.325615 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -150.599 Base-Backbone interact. energy: 0.287 local terms energy: -142.614133 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -565.680339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919003 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -160.542 Base-Backbone interact. energy: -1.457 local terms energy: -141.471907 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -519.212233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813113 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.270 local terms energy: -141.076467 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -493.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390471 (E_RNA) where: Base-Base interactions energy: -368.581 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.539 local terms energy: -127.270804 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -443.213441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.213441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.440720 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -125.482 Base-Backbone interact. energy: -1.516 local terms energy: -129.973016 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -413.860163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.860163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.785364 (E_RNA) where: Base-Base interactions energy: -296.263 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.510 local terms energy: -124.012526 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -424.517898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.517898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663340 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -120.324 Base-Backbone interact. energy: 2.258 local terms energy: -106.500432 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -621.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.609851 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.613 local terms energy: -167.623896 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -588.109915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212738 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.154 local terms energy: -146.404985 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -45.909 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -551.828512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.828512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159777 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.021 local terms energy: -152.436823 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -571.255889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727865 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.539 local terms energy: -137.911522 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -513.945631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751206 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.080 local terms energy: -129.576923 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -522.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624214 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.293 local terms energy: -134.868339 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 2.674 (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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -494.838660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686897 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.052 local terms energy: -129.808178 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.442 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -403.965578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.965578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.486156 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.562 local terms energy: -115.846950 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 13.521 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -442.830759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.830759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.275321 (E_RNA) where: Base-Base interactions energy: -320.827 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.432 local terms energy: -135.016640 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -426.352517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927399 (E_RNA) where: Base-Base interactions energy: -338.280 where: short stacking energy: -115.528 Base-Backbone interact. energy: 3.891 local terms energy: -97.538334 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -597.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472837 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.212 local terms energy: -151.616480 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -610.103651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260973 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.001 local terms energy: -162.291492 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.840 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -584.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895959 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.037 local terms energy: -157.229205 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -555.795243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034718 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.305 local terms energy: -143.387798 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -41.173 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -516.959408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542028 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -141.208 Base-Backbone interact. energy: 0.046 local terms energy: -137.615281 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372493 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -122.495 Base-Backbone interact. energy: 0.892 local terms energy: -140.260080 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.753 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -492.007298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372960 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.097 local terms energy: -129.616003 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -422.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.500690 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.862 local terms energy: -124.637847 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 9.795 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -454.326794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.326794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.343645 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -130.297 Base-Backbone interact. energy: 0.636 local terms energy: -116.668438 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -433.550278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.550278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.799688 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -119.582 Base-Backbone interact. energy: 4.646 local terms energy: -115.114262 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -36.012 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: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046492 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.122 local terms energy: -154.240231 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -597.755965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882043 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.712 local terms energy: -160.258498 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -607.145566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.145566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644083 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.001 local terms energy: -162.924326 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.251 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -529.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.986590 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -148.303 Base-Backbone interact. energy: 0.732 local terms energy: -134.707754 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -542.622539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410640 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -143.497 Base-Backbone interact. energy: 0.181 local terms energy: -152.686984 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -38.694 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -488.314783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.248919 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -147.038 Base-Backbone interact. energy: 1.818 local terms energy: -137.468347 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -503.831671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326179 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.018 local terms energy: -123.905935 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -433.671976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.691955 (E_RNA) where: Base-Base interactions energy: -328.862 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.601 local terms energy: -113.228517 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -411.463361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.463361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.353980 (E_RNA) where: Base-Base interactions energy: -305.170 where: short stacking energy: -108.988 Base-Backbone interact. energy: 0.863 local terms energy: -116.046784 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 8.891 (S_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: 29 Temperature: 1.350000 Total energy: -434.580589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.580589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.753159 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.341 local terms energy: -119.028239 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.367678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442628 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.361 local terms energy: -157.454742 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -588.400092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672003 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.221 local terms energy: -156.754724 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -598.398579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600594 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -169.750749 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -526.222586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.222586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748931 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -140.176 Base-Backbone interact. energy: 2.006 local terms energy: -133.294796 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -535.081670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463903 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.857 local terms energy: -148.019491 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -498.675006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.675006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.517882 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -134.687 Base-Backbone interact. energy: 1.747 local terms energy: -134.711500 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -503.379444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.379444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704763 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.338 local terms energy: -132.904860 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -459.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.846088 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.452 local terms energy: -136.956150 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -424.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854993 (E_RNA) where: Base-Base interactions energy: -313.716 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.313 local terms energy: -123.826351 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 12.960 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -398.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.299245 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.071 local terms energy: -99.641841 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.654116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875445 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.276 local terms energy: -161.472131 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -45.745 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -605.643810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.643810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.985790 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.001 local terms energy: -167.349808 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -583.267472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427880 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.005 local terms energy: -151.712494 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -539.370814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315930 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.148 local terms energy: -146.091968 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.728 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.339205 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.228 local terms energy: -151.381082 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -508.775715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088026 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -140.120 Base-Backbone interact. energy: 2.983 local terms energy: -126.863010 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.618033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011942 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.175 local terms energy: -126.853271 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 7.394 (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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -452.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399617 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -121.342 Base-Backbone interact. energy: 2.087 local terms energy: -116.919727 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -431.612337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.612337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.922713 (E_RNA) where: Base-Base interactions energy: -328.106 where: short stacking energy: -120.242 Base-Backbone interact. energy: 0.933 local terms energy: -115.750072 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -435.947614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018077 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.973 local terms energy: -115.647048 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -615.211266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.252152 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -172.788134 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -597.271446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671316 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.206 local terms energy: -162.522323 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -576.276278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564967 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.067 local terms energy: -156.306377 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.343 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: 32 Temperature: 1.050000 Total energy: -546.638817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521269 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -152.523 Base-Backbone interact. energy: 0.770 local terms energy: -152.405278 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -527.717966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.499529 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.146 local terms energy: -143.372842 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -522.255759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616355 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -144.102 Base-Backbone interact. energy: 0.846 local terms energy: -133.528981 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -492.555139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.925383 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.405 local terms energy: -132.466424 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 3.370 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -441.956110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.956110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.768018 (E_RNA) where: Base-Base interactions energy: -323.375 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.113 local terms energy: -122.280071 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 3.812 (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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -437.852084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.852084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432657 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -128.830 Base-Backbone interact. energy: 0.725 local terms energy: -107.569359 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -31.265 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -414.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.464935 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -111.201 Base-Backbone interact. energy: 0.303 local terms energy: -132.960027 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 15.599 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -610.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950048 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.041 local terms energy: -161.002029 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -588.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585196 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.076 local terms energy: -158.428797 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -580.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559468 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.415 local terms energy: -149.452046 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -531.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.620497 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.004 local terms energy: -132.154846 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -539.203347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267069 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -153.747 Base-Backbone interact. energy: 1.182 local terms energy: -131.473656 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -36.243 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -496.115098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844896 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.056 local terms energy: -125.669858 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -35.995 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -523.463443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.463443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047420 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.079 local terms energy: -147.610556 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -453.211499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.211499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002824 (E_RNA) where: Base-Base interactions energy: -335.601 where: short stacking energy: -131.138 Base-Backbone interact. energy: 0.615 local terms energy: -124.016756 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -435.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.922958 (E_RNA) where: Base-Base interactions energy: -316.333 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.944 local terms energy: -126.645952 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 8.158 (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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -416.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.577038 (E_RNA) where: Base-Base interactions energy: -299.685 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.184 local terms energy: -125.708407 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.218256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482265 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.043 local terms energy: -160.519198 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -594.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723641 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.011 local terms energy: -159.148987 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -579.818397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051953 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.042 local terms energy: -152.014627 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.412 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -534.713077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.713077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329809 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -153.145 Base-Backbone interact. energy: 0.157 local terms energy: -138.793695 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -38.415 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -506.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.569641 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.047 local terms energy: -131.395417 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -538.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.848859 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.862 local terms energy: -131.158122 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.665 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -515.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104051 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -137.153 Base-Backbone interact. energy: 1.020 local terms energy: -129.690217 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -473.544589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.544589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785143 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -132.779 Base-Backbone interact. energy: 0.158 local terms energy: -122.652503 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -422.738254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.064359 (E_RNA) where: Base-Base interactions energy: -313.063 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.840 local terms energy: -114.161516 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -30.064 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -413.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130503 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.588 local terms energy: -118.312209 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 9.407 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -604.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656101 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.187 local terms energy: -155.475271 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -594.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321361 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.001 local terms energy: -167.695738 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -589.753282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062149 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.035 local terms energy: -160.125432 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.064 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -517.311710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.311710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065071 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.238 local terms energy: -134.858882 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.770 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -526.920621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566144 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -146.620 Base-Backbone interact. energy: 0.555 local terms energy: -137.072879 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.454 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -525.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194571 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -145.956 Base-Backbone interact. energy: 4.885 local terms energy: -147.781615 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -516.122957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.122957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.156402 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.026 local terms energy: -131.469424 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -474.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216470 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -124.383 Base-Backbone interact. energy: 0.498 local terms energy: -124.832643 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -34.263 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -419.999203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.999203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.604005 (E_RNA) where: Base-Base interactions energy: -317.774 where: short stacking energy: -123.716 Base-Backbone interact. energy: -0.975 local terms energy: -108.854728 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 7.605 (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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -397.092441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.092441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.975806 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.877 local terms energy: -125.129952 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 11.883 (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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -608.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927080 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.001 local terms energy: -161.478388 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -599.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885873 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.910 local terms energy: -161.819883 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.114 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.242293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592021 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.753 local terms energy: -159.843895 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -46.588 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -525.511077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849535 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.696 local terms energy: -147.984723 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.605164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.605164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728133 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -144.904 Base-Backbone interact. energy: 3.109 local terms energy: -138.440715 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -518.869332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.869332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006018 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.008 local terms energy: -135.470677 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -514.991405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.397673 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -141.638 Base-Backbone interact. energy: 1.670 local terms energy: -133.759219 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -472.342210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643896 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.609 local terms energy: -134.759576 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -394.752724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.752724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.137324 (E_RNA) where: Base-Base interactions energy: -297.269 where: short stacking energy: -103.306 Base-Backbone interact. energy: -1.028 local terms energy: -106.840493 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -378.468620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635503 (E_RNA) where: Base-Base interactions energy: -287.488 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.183 local terms energy: -101.964143 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183454 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.000 local terms energy: -167.780664 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -585.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939335 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.003 local terms energy: -147.473897 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.928 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: 37 Temperature: 1.000000 Total energy: -590.535703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670285 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.005 local terms energy: -162.400344 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.870 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: 37 Temperature: 1.050000 Total energy: -544.020351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075161 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -142.643 Base-Backbone interact. energy: 0.795 local terms energy: -153.590656 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -510.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.836569 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -133.922 Base-Backbone interact. energy: 1.757 local terms energy: -141.433080 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -523.499134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233848 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -144.946 Base-Backbone interact. energy: -1.173 local terms energy: -133.030450 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -517.896677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.215254 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -142.534 Base-Backbone interact. energy: 1.881 local terms energy: -130.299703 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -491.185155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422771 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.140 local terms energy: -120.057086 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 2.238 (S_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: 37 Temperature: 1.300000 Total energy: -420.868001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.868001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.102535 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -118.117 Base-Backbone interact. energy: 0.782 local terms energy: -108.508178 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -32.805 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -403.804033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.804033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.338487 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -124.395 Base-Backbone interact. energy: 0.769 local terms energy: -100.102641 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 9.534 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.875549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307417 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.046 local terms energy: -164.422837 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599743 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.006 local terms energy: -150.170618 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -539.118958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361942 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.386 local terms energy: -143.670768 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -587.059038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217584 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.277 local terms energy: -152.985142 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -534.425929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.425929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978042 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.688 local terms energy: -134.017567 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.342427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588369 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.275 local terms energy: -138.316610 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -34.766 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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351845 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.081 local terms energy: -128.325635 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -37.952 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -474.704453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611826 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.519 local terms energy: -111.660887 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -438.542212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.542212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.791772 (E_RNA) where: Base-Base interactions energy: -325.059 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.280 local terms energy: -119.452721 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.075 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -389.829860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246655 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.396 local terms energy: -101.464701 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -28.175 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.588935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149034 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.127 local terms energy: -164.060823 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -590.876056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477721 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.295 local terms energy: -163.065549 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.790 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162889 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.106 local terms energy: -144.583738 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -40.735 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -576.925988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355727 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.028 local terms energy: -156.428205 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -546.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900342 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -155.080 Base-Backbone interact. energy: 3.498 local terms energy: -148.673313 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -40.652 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -515.559572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.998270 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.327 local terms energy: -140.035780 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -510.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980330 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -135.147 Base-Backbone interact. energy: 0.385 local terms energy: -131.533890 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -496.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210744 (E_RNA) where: Base-Base interactions energy: -360.472 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.102 local terms energy: -137.636774 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -433.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.345849 (E_RNA) where: Base-Base interactions energy: -337.824 where: short stacking energy: -139.203 Base-Backbone interact. energy: 2.476 local terms energy: -106.997300 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 8.842 (S_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: 39 Temperature: 1.350000 Total energy: -407.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.027182 (E_RNA) where: Base-Base interactions energy: -300.338 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.328 local terms energy: -117.360655 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 10.399 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -617.653446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.987020 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.042 local terms energy: -174.220153 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -590.952983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423795 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.314120 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.655054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846903 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.095 local terms energy: -146.390904 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.243806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.243806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.595965 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -140.798 Base-Backbone interact. energy: 5.593 local terms energy: -133.913218 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -535.738070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.738070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133144 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.320 local terms energy: -145.488930 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -519.580870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401429 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.357 local terms energy: -132.234310 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -493.612082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.612082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.071768 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.066 local terms energy: -127.934456 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -494.638284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.158610 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -135.861 Base-Backbone interact. energy: 2.567 local terms energy: -134.445012 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -405.509700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.509700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.549383 (E_RNA) where: Base-Base interactions energy: -308.345 where: short stacking energy: -119.593 Base-Backbone interact. energy: 2.804 local terms energy: -112.008287 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 12.040 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -447.326075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.789852 (E_RNA) where: Base-Base interactions energy: -319.760 where: short stacking energy: -119.970 Base-Backbone interact. energy: 0.179 local terms energy: -131.208315 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.995118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.995118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108144 (E_RNA) where: Base-Base interactions energy: -447.201 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.166 local terms energy: -165.741552 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -52.289 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -595.745728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854055 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.256 local terms energy: -156.278986 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -575.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.552663 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.011 local terms energy: -143.148384 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -45.637 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -548.781178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105620 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.794 local terms energy: -144.998558 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 4.324 (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: 41 Temperature: 1.100000 Total energy: -549.272409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907222 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.636 local terms energy: -140.091303 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -505.749794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.305166 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -139.596 Base-Backbone interact. energy: 1.459 local terms energy: -131.997093 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.555 (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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -511.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115639 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.276 local terms energy: -130.337569 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -504.676638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909567 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -136.549 Base-Backbone interact. energy: 6.848 local terms energy: -136.282830 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 4.233 (S_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: -418.259029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.259029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.417523 (E_RNA) where: Base-Base interactions energy: -303.309 where: short stacking energy: -104.139 Base-Backbone interact. energy: 0.259 local terms energy: -120.367703 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -434.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.606847 (E_RNA) where: Base-Base interactions energy: -322.163 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.878 local terms energy: -115.565831 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -34.337 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -601.725622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849312 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.002 local terms energy: -163.215128 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.811769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829874 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.000 local terms energy: -162.897153 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.008 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -581.000060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097426 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.009 local terms energy: -153.816651 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -558.552263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067656 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -154.061 Base-Backbone interact. energy: -1.883 local terms energy: -143.698858 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -508.806981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.167964 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -141.999 Base-Backbone interact. energy: 0.772 local terms energy: -127.669692 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.110746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.110746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592735 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -143.924 Base-Backbone interact. energy: 1.564 local terms energy: -140.011496 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -40.594 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -499.891406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.891406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510080 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.326 local terms energy: -117.511137 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -510.423541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196549 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -137.405 Base-Backbone interact. energy: -1.613 local terms energy: -130.193594 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -459.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560864 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -119.422 Base-Backbone interact. energy: 0.046 local terms energy: -114.026786 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -431.469546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.469546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.685838 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -110.271 Base-Backbone interact. energy: 3.481 local terms energy: -116.191200 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -614.728012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.728012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809251 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.127 local terms energy: -171.437434 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -610.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.289537 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -180.096 Base-Backbone interact. energy: -0.001 local terms energy: -158.605770 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.638 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -593.545259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990385 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.086 local terms energy: -160.209771 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -547.263822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.263822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189233 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -150.912 Base-Backbone interact. energy: 0.201 local terms energy: -149.908292 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.455 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -523.866405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.866405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297660 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.225 local terms energy: -127.626375 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -540.751728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190125 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.964 local terms energy: -139.764883 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.906 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -505.248083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.614863 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -144.794 Base-Backbone interact. energy: 0.029 local terms energy: -133.417736 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -33.576 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -515.555508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.555508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245604 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -146.891 Base-Backbone interact. energy: 2.646 local terms energy: -129.241548 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -450.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317708 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.986 local terms energy: -113.824109 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 4.834 (S_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: 43 Temperature: 1.350000 Total energy: -441.227095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.227095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757474 (E_RNA) where: Base-Base interactions energy: -334.109 where: short stacking energy: -121.536 Base-Backbone interact. energy: 1.243 local terms energy: -114.891642 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.755253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191741 (E_RNA) where: Base-Base interactions energy: -446.160 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.151 local terms energy: -162.881535 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -602.296134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653981 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.003 local terms energy: -163.680991 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -50.240 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.420481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751114 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.068 local terms energy: -158.931713 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -546.535479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.535479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185022 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -149.153 Base-Backbone interact. energy: 1.614 local terms energy: -148.876300 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 2.650 (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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -516.767455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579033 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.259 local terms energy: -132.861307 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -538.722052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.722052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629981 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -146.350 Base-Backbone interact. energy: -1.141 local terms energy: -136.670619 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.166 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -513.458439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596181 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -145.188 Base-Backbone interact. energy: 0.732 local terms energy: -128.911008 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -494.202824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008874 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.521 local terms energy: -122.117888 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -460.526797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.324258 (E_RNA) where: Base-Base interactions energy: -345.966 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.433 local terms energy: -115.925586 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -32.595 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -447.172472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.172472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.255065 (E_RNA) where: Base-Base interactions energy: -327.119 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.830 local terms energy: -121.306845 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -618.122905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.122905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241670 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -178.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.926409 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -603.069358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344822 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.004 local terms energy: -158.923808 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -593.169292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425298 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.010 local terms energy: -153.735640 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -541.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829385 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.957 local terms energy: -144.174325 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 6.260 (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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.484374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961591 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.270 local terms energy: -152.538838 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -531.047500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918481 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -140.573 Base-Backbone interact. energy: 0.407 local terms energy: -135.237616 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -523.834094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.590935 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -148.117 Base-Backbone interact. energy: 0.399 local terms energy: -131.058544 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -497.682355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505412 (E_RNA) where: Base-Base interactions energy: -370.138 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.851 local terms energy: -127.516440 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -451.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.957781 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.251 local terms energy: -114.906337 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -433.155654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.155654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.730580 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -119.697 Base-Backbone interact. energy: -1.189 local terms energy: -108.821788 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.936051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038005 (E_RNA) where: Base-Base interactions energy: -455.468 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.023 local terms energy: -154.547272 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.039 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -609.275187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.275187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607583 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.012 local terms energy: -168.256038 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -564.339805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539874 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -156.646 Base-Backbone interact. energy: 3.416 local terms energy: -146.370970 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.374 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: 46 Temperature: 1.050000 Total energy: -585.891947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226157 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -153.779660 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.641 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: 46 Temperature: 1.100000 Total energy: -551.680963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270125 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.542 local terms energy: -141.165699 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -507.978758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.978758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503941 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -139.233 Base-Backbone interact. energy: 1.337 local terms energy: -126.231892 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -526.127937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.127937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.848986 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -151.449 Base-Backbone interact. energy: 2.755 local terms energy: -127.975654 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -495.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634132 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.170 local terms energy: -130.818559 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -447.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074691 (E_RNA) where: Base-Base interactions energy: -331.828 where: short stacking energy: -120.029 Base-Backbone interact. energy: -1.248 local terms energy: -118.998874 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -435.970864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.970864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.411547 (E_RNA) where: Base-Base interactions energy: -333.024 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.551 local terms energy: -105.836376 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.053795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510519 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.082 local terms energy: -164.264013 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.794362 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.002 local terms energy: -168.273276 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -546.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784283 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -153.374 Base-Backbone interact. energy: 2.024 local terms energy: -138.505490 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.150422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.316912 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -164.060 Base-Backbone interact. energy: 0.453 local terms energy: -157.697706 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -538.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545301 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.696 local terms energy: -140.924737 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.664 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -527.265499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.890783 (E_RNA) where: Base-Base interactions energy: -396.218 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.163 local terms energy: -131.565458 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -514.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521506 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.399 local terms energy: -141.371002 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 3.244 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -444.310595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.911448 (E_RNA) where: Base-Base interactions energy: -326.701 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.401 local terms energy: -128.809674 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 11.601 (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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -497.297436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.297436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405949 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.965 local terms energy: -140.020811 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -453.215363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.215363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.876810 (E_RNA) where: Base-Base interactions energy: -331.950 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.909 local terms energy: -124.017680 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.760369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.906443 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.041 local terms energy: -163.529462 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -606.797238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208551 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.080484 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -596.837729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028936 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.002 local terms energy: -160.042140 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -534.843638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299689 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.336 local terms energy: -150.351691 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.704926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.704926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179334 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -154.144 Base-Backbone interact. energy: 1.456 local terms energy: -143.701160 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.921 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -528.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626334 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.938 local terms energy: -146.174236 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -511.558440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.104912 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -141.031 Base-Backbone interact. energy: 0.859 local terms energy: -131.765023 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -453.693474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.706226 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -117.057 Base-Backbone interact. energy: 0.571 local terms energy: -129.875827 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 5.013 (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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -499.376456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.962449 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.322 local terms energy: -128.292190 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -461.791906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.819428 (E_RNA) where: Base-Base interactions energy: -339.014 where: short stacking energy: -129.418 Base-Backbone interact. energy: 0.372 local terms energy: -126.176745 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -615.309996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.309996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359902 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -174.128 Base-Backbone interact. energy: 0.174 local terms energy: -166.004390 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.100 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -600.510001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709713 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.049 local terms energy: -161.566921 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -606.480334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635347 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.006 local terms energy: -166.833806 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -52.876 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.777070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607948 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -155.404 Base-Backbone interact. energy: -2.371 local terms energy: -141.404524 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -40.176 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -540.195019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011748 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.898 local terms energy: -138.129743 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 2.817 (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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -519.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802790 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -138.858 Base-Backbone interact. energy: -1.828 local terms energy: -132.823561 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -500.625291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486959 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.146 local terms energy: -133.287474 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -516.120270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.120270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.706568 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -139.302 Base-Backbone interact. energy: 0.934 local terms energy: -137.054873 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -453.596386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.131814 (E_RNA) where: Base-Base interactions energy: -331.481 where: short stacking energy: -121.979 Base-Backbone interact. energy: 0.729 local terms energy: -128.380143 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -466.754695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.754695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658592 (E_RNA) where: Base-Base interactions energy: -348.930 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.461 local terms energy: -119.268030 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620608 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.005 local terms energy: -168.752326 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -50.624 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.366914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672015 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.004 local terms energy: -161.692441 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -564.875764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276775 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -154.720 Base-Backbone interact. energy: 1.687 local terms energy: -149.098610 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.221 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.577606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741808 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.002 local terms energy: -152.691574 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.483238 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -148.644 Base-Backbone interact. energy: 1.128 local terms energy: -129.197657 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -533.519495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468004 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.215 local terms energy: -126.204020 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -534.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451746 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.746 local terms energy: -131.664976 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.376 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: 50 Temperature: 1.250000 Total energy: -498.186657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949266 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.227 local terms energy: -124.078126 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -478.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935187 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -130.711 Base-Backbone interact. energy: 0.684 local terms energy: -127.848013 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -432.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.698419 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.877 local terms energy: -121.687986 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. 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: -605.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748566 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.023 local terms energy: -165.190155 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -602.694873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953552 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.003 local terms energy: -157.918471 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -553.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639455 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.311 local terms energy: -148.425908 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.275 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -585.083682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436025 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.574 local terms energy: -158.472434 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -545.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661632 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -146.647 Base-Backbone interact. energy: -1.049 local terms energy: -140.710997 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -538.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706182 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.640 local terms energy: -135.975477 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -40.459 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -534.754953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575930 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -150.539 Base-Backbone interact. energy: 1.435 local terms energy: -141.631938 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -495.947653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261830 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -132.217 Base-Backbone interact. energy: -0.284 local terms energy: -127.817971 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -39.072 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -474.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410449 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.334 local terms energy: -116.157639 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 3.484 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -445.442360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.442360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094017 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -130.670 Base-Backbone interact. energy: 1.089 local terms energy: -107.531846 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.651099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967288 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.001 local terms energy: -170.439757 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -606.471895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767578 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.002 local terms energy: -167.478898 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -590.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.813329 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.702 local terms energy: -150.473183 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.598981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077299 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.130 local terms energy: -145.086720 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -548.138965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854140 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -154.140 Base-Backbone interact. energy: 2.828 local terms energy: -139.326587 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.449708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716670 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -154.435 Base-Backbone interact. energy: -1.097 local terms energy: -141.918833 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -507.622715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856753 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.552 local terms energy: -126.286185 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -513.159013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764642 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.612 local terms energy: -131.089503 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -479.942992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.942992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.141638 (E_RNA) where: Base-Base interactions energy: -353.271 where: short stacking energy: -127.678 Base-Backbone interact. energy: 1.613 local terms energy: -132.482739 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -465.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529413 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -127.467 Base-Backbone interact. energy: 1.460 local terms energy: -126.392637 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.607836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.607836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769141 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.969050 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.386 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: 53 Temperature: 0.950000 Total energy: -613.182420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281729 (E_RNA) where: Base-Base interactions energy: -447.292 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.041 local terms energy: -167.161648 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -596.715210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856708 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.314192 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.633 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -564.172422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768035 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.591 local terms energy: -139.053414 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -38.749 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -546.993954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014026 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -154.357 Base-Backbone interact. energy: 0.633 local terms energy: -133.238268 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -514.809866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.809866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129154 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.003 local terms energy: -128.097270 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -522.318043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.318043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215738 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.686 local terms energy: -140.692822 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -474.182197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.182197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.215168 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -135.407 Base-Backbone interact. energy: 2.106 local terms energy: -127.668827 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -495.304850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.274342 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.674 local terms energy: -131.511319 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -469.823798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.823798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516156 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.911 local terms energy: -124.619272 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.852185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166394 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.293 local terms energy: -160.598848 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -604.674649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082556 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.001 local terms energy: -157.961113 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -595.970358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252859 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.002 local terms energy: -150.945310 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -574.823185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230641 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -154.469 Base-Backbone interact. energy: -2.190 local terms energy: -142.914202 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -39.560 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: 54 Temperature: 1.100000 Total energy: -544.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.236313 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -150.760 Base-Backbone interact. energy: -1.315 local terms energy: -139.382328 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 2.086 (S_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: -525.351520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.351520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869448 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.924 local terms energy: -145.091502 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -524.919794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.919794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.964654 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.039 local terms energy: -129.379579 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -467.779941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718541 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -127.525 Base-Backbone interact. energy: 0.368 local terms energy: -118.516408 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 1.939 (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: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -499.080847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.080847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081341 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.761 local terms energy: -118.650408 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -459.311322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.311322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082296 (E_RNA) where: Base-Base interactions energy: -331.719 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.544 local terms energy: -129.819399 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -607.127033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541994 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -171.746622 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.861490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229672 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -163.827592 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -585.925921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159698 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.157 local terms energy: -154.781685 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -550.296934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.824291 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.295 local terms energy: -147.955411 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -551.634201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.691345 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.634 local terms energy: -141.261079 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -523.483073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.483073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312374 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -146.391 Base-Backbone interact. energy: -2.725 local terms energy: -134.466729 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.402426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138054 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -130.245 Base-Backbone interact. energy: 0.380 local terms energy: -134.953631 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -38.102 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -514.803504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.803504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.317746 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.697 local terms energy: -141.861228 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -505.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942535 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.817 local terms energy: -138.788326 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.001 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -463.995011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.995011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.274229 (E_RNA) where: Base-Base interactions energy: -347.632 where: short stacking energy: -131.197 Base-Backbone interact. energy: 2.182 local terms energy: -121.824011 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.126 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -611.929578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261579 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.124 local terms energy: -168.291783 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -614.859579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.859579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.151592 (E_RNA) where: Base-Base interactions energy: -451.842 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.240 local terms energy: -163.068864 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.678 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -589.156204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222304 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.050 local terms energy: -153.570888 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -51.149 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.843657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845787 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.991 local terms energy: -144.108070 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -557.565287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833980 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -151.710 Base-Backbone interact. energy: 2.183 local terms energy: -145.611332 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -532.211455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482869 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -151.686 Base-Backbone interact. energy: 0.043 local terms energy: -141.653804 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -521.273646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.273646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778977 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.167 local terms energy: -137.023847 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -503.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963155 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -132.465 Base-Backbone interact. energy: 0.050 local terms energy: -144.235666 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -498.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329712 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.609 local terms energy: -128.665721 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -472.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.498049 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -127.056 Base-Backbone interact. energy: 1.448 local terms energy: -119.679988 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.939 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -610.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.245797 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.279 local terms energy: -166.954534 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -607.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673393 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.002 local terms energy: -173.308818 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.068589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216411 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -164.895786 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -555.919347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.919347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505660 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.227 local terms energy: -136.805084 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -547.410260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310379 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -154.848 Base-Backbone interact. energy: 2.998 local terms energy: -138.762460 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -526.793611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374080 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.698 local terms energy: -134.132986 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.547 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -535.832311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.832311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421991 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -144.330 Base-Backbone interact. energy: 0.412 local terms energy: -135.348613 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -503.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.708562 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -138.548 Base-Backbone interact. energy: 2.447 local terms energy: -128.884174 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -490.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108390 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -135.523 Base-Backbone interact. energy: 0.315 local terms energy: -137.158540 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -492.604596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465493 (E_RNA) where: Base-Base interactions energy: -367.996 where: short stacking energy: -138.016 Base-Backbone interact. energy: 1.358 local terms energy: -126.827143 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -613.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.493223 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.001 local terms energy: -163.471892 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.382 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -600.377485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622193 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.002 local terms energy: -161.699613 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.560890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753529 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.001 local terms energy: -155.528380 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -544.895081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255575 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.187 local terms energy: -146.802965 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -547.443464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012876 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.710 local terms energy: -150.750309 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183821 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -141.101 Base-Backbone interact. energy: 9.181 local terms energy: -141.232122 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -39.911 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063545 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -144.104 Base-Backbone interact. energy: 0.565 local terms energy: -146.377567 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -531.911090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801445 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.619 local terms energy: -134.348221 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -496.039199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.511644 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -131.105 Base-Backbone interact. energy: 6.071 local terms energy: -140.458875 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -493.157209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.643202 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -143.593 Base-Backbone interact. energy: 0.967 local terms energy: -121.419239 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 3.486 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -614.760444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.760444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.973633 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.012 local terms energy: -168.894749 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161886 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -168.546 Base-Backbone interact. energy: 1.252 local terms energy: -164.435533 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -595.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941932 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.000 local terms energy: -159.323466 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.097 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -554.181200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315765 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.577 local terms energy: -146.822034 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -535.079143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683851 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -142.437 Base-Backbone interact. energy: 0.256 local terms energy: -139.896221 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791343 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -142.138 Base-Backbone interact. energy: 1.280 local terms energy: -142.626348 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -514.035781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705698 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.764 local terms energy: -134.730448 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -540.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331352 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -153.921 Base-Backbone interact. energy: 2.438 local terms energy: -134.184178 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -537.399006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114472 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -149.347 Base-Backbone interact. energy: 1.622 local terms energy: -143.110991 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -479.887500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.887500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253599 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -135.141 Base-Backbone interact. energy: 0.174 local terms energy: -133.422894 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -612.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016531 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.315 local terms energy: -167.632175 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.177 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: 60 Temperature: 0.950000 Total energy: -607.094567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171246 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.007 local terms energy: -161.814942 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -568.497848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509435 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -158.134 Base-Backbone interact. energy: 1.764 local terms energy: -154.626004 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.691359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991568 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.003 local terms energy: -151.069124 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.290 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -545.506860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132068 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -147.403 Base-Backbone interact. energy: 0.007 local terms energy: -135.791421 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.082 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.818180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.984286 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.038 local terms energy: -129.818900 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -528.776019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153661 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -143.143 Base-Backbone interact. energy: 1.375 local terms energy: -136.852185 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -527.451357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573625 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -145.461 Base-Backbone interact. energy: 1.444 local terms energy: -139.004135 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -509.478801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470547 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.945 local terms energy: -126.918324 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.165 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -480.183730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.183730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826907 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.877 local terms energy: -116.172286 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -616.812312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.012524 (E_RNA) where: Base-Base interactions energy: -452.759 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.003 local terms energy: -164.250902 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.789 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -596.447726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900592 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -167.221 Base-Backbone interact. energy: 0.117 local terms energy: -164.300824 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -561.955549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189509 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.013 local terms energy: -138.601464 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -558.658462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057065 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -149.898 Base-Backbone interact. energy: -1.773 local terms energy: -138.128368 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -585.095656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400854 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.000 local terms energy: -155.391732 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -548.014241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438611 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.723 local terms energy: -140.149411 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -520.174554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700435 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.121 local terms energy: -128.188308 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -522.052062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.673163 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -144.361 Base-Backbone interact. energy: 3.641 local terms energy: -139.814471 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.621 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -484.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.764975 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -136.576 Base-Backbone interact. energy: -1.223 local terms energy: -116.700560 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -471.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.479311 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -129.687 Base-Backbone interact. energy: -1.038 local terms energy: -127.197715 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.432 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.296751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432626 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.006 local terms energy: -161.507698 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -605.495248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.495248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786667 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.047 local terms energy: -165.702309 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -563.348848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800725 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.383 local terms energy: -142.561511 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.997 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -566.229349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146212 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -159.934 Base-Backbone interact. energy: 1.877 local terms energy: -149.326152 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -573.572047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.572047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812356 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.208 local terms energy: -143.547666 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -47.414 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -539.132556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.132556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.467125 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -145.245 Base-Backbone interact. energy: -1.701 local terms energy: -140.081517 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -540.383653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825282 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.934 local terms energy: -135.459093 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.883 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -505.701490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098716 (E_RNA) where: Base-Base interactions energy: -363.059 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.183 local terms energy: -143.856228 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -499.963644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482028 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -147.540 Base-Backbone interact. energy: 1.270 local terms energy: -112.335573 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.577 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -486.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942930 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -138.033 Base-Backbone interact. energy: 0.325 local terms energy: -118.795054 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.089711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407746 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.027 local terms energy: -170.025318 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.488133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724370 (E_RNA) where: Base-Base interactions energy: -450.306 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.239 local terms energy: -155.180098 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -48.553 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -564.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448643 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -156.660 Base-Backbone interact. energy: 1.135 local terms energy: -143.654426 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -578.043426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247519 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.329 local terms energy: -150.690992 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -557.766739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.102807 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -157.950 Base-Backbone interact. energy: 3.978 local terms energy: -135.532839 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -547.315272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571628 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.248 local terms energy: -143.139864 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -542.885355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721055 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -149.004 Base-Backbone interact. energy: 2.516 local terms energy: -141.692734 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -529.527156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902285 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -157.898 Base-Backbone interact. energy: 4.044 local terms energy: -130.452475 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.349483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033493 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.380 local terms energy: -110.892908 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -483.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141082 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.375 local terms energy: -113.247992 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -610.245245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.573267 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.002 local terms energy: -162.069570 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.249 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: 64 Temperature: 0.950000 Total energy: -599.740009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147471 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.078 local terms energy: -161.962601 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.407 (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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -594.683502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069456 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.042 local terms energy: -161.892264 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.946262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129755 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.432 local terms energy: -137.733085 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.939025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518148 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.194 local terms energy: -143.386580 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.780 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -544.491646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942953 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.193 local terms energy: -139.957530 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -542.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752214 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -147.924 Base-Backbone interact. energy: 1.829 local terms energy: -136.428247 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -527.690380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.690380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.454531 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.499 local terms energy: -130.828981 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -481.925948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.925948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460451 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.822 local terms energy: -122.729529 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.565 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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -478.064618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.137009 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.275 local terms energy: -117.725926 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.653307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784832 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.245 local terms energy: -162.750003 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -608.615179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.084282 (E_RNA) where: Base-Base interactions energy: -453.466 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.003 local terms energy: -156.388300 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.469 (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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -589.245483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403490 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.137 local terms energy: -151.048519 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -558.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.822291 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -148.761 Base-Backbone interact. energy: 2.411 local terms energy: -152.916588 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -558.913360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547670 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -154.753 Base-Backbone interact. energy: 0.837 local terms energy: -143.575521 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -42.429 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -543.996011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.996011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454523 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -151.684 Base-Backbone interact. energy: 1.018 local terms energy: -138.413089 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -525.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.151794 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -142.024 Base-Backbone interact. energy: 1.370 local terms energy: -128.487618 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -536.039462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989568 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.234 local terms energy: -140.184591 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -459.401263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541300 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -133.797 Base-Backbone interact. energy: 0.224 local terms energy: -118.628102 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 6.140 (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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -493.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.508618 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.188 local terms energy: -125.498143 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.869 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -615.362799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.362799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594187 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.042 local terms energy: -172.890923 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.411889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707143 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.005 local terms energy: -171.047707 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -570.379083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564029 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -160.373 Base-Backbone interact. energy: 0.663 local terms energy: -140.943794 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -39.370 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: 66 Temperature: 1.050000 Total energy: -583.441143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648525 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -161.853 Base-Backbone interact. energy: 3.345 local terms energy: -161.393146 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -545.728587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573019 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -156.143 Base-Backbone interact. energy: 0.113 local terms energy: -135.398273 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.139272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036832 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -152.826 Base-Backbone interact. energy: 2.740 local terms energy: -149.322214 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.961 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -529.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971387 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.751 local terms energy: -142.933411 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -522.356944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.826161 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.711 local terms energy: -135.319713 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -40.646 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -502.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326618 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.795 local terms energy: -117.954955 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 3.848 (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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -470.614320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904962 (E_RNA) where: Base-Base interactions energy: -352.314 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.333 local terms energy: -121.257906 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.436549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.436549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552006 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.002 local terms energy: -163.168445 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.090548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319448 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -166.317 Base-Backbone interact. energy: 0.211 local terms energy: -164.055597 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -567.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075239 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.419 local terms energy: -141.068342 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -584.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508360 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.310 local terms energy: -152.017871 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -548.582803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311950 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.619 local terms energy: -138.801129 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -527.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.411051 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -144.422 Base-Backbone interact. energy: 1.093 local terms energy: -143.812119 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -36.793 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -532.324708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.324708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184450 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -149.839 Base-Backbone interact. energy: 0.737 local terms energy: -138.295687 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.041 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -512.324351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607910 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.019 local terms energy: -136.541210 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -509.645307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.645307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504386 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -148.052 Base-Backbone interact. energy: -1.107 local terms energy: -123.214048 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -37.568 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -476.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404187 (E_RNA) where: Base-Base interactions energy: -350.383 where: short stacking energy: -124.382 Base-Backbone interact. energy: 1.301 local terms energy: -132.323044 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -610.020589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239066 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.001 local terms energy: -164.805627 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.429 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -602.400214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540256 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.004 local terms energy: -163.348586 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -602.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232326 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.434279 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.385 (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: 68 Temperature: 1.050000 Total energy: -549.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779822 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -150.868 Base-Backbone interact. energy: 0.089 local terms energy: -138.255780 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -537.500244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430449 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -149.428 Base-Backbone interact. energy: 0.264 local terms energy: -134.050298 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -523.480085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.782468 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -152.146 Base-Backbone interact. energy: 2.136 local terms energy: -127.874722 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -542.566862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274427 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -145.447 Base-Backbone interact. energy: 2.061 local terms energy: -146.618183 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427224 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.271 local terms energy: -130.401077 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -514.709163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.514580 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.208 local terms energy: -132.745506 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -454.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740857 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.633 local terms energy: -120.962696 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -32.283 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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694211 (E_RNA) where: Base-Base interactions energy: -451.230 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.002 local terms energy: -161.344640 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837608 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.005 local terms energy: -154.655508 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -598.867809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116742 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.000 local terms energy: -153.287302 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.491586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794050 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -156.086 Base-Backbone interact. energy: 0.477 local terms energy: -146.677057 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -537.888423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051122 (E_RNA) where: Base-Base interactions energy: -398.022 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.448 local terms energy: -140.581229 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -543.943020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011149 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.181 local terms energy: -128.179894 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -524.559065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.559065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012861 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.998 local terms energy: -153.142052 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 2.454 (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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -538.994992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186688 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -150.557 Base-Backbone interact. energy: 2.727 local terms energy: -133.522254 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -486.734290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136098 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -133.238 Base-Backbone interact. energy: 0.115 local terms energy: -127.518038 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -449.449102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.646662 (E_RNA) where: Base-Base interactions energy: -338.569 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.328 local terms energy: -116.749990 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359727 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.004 local terms energy: -169.920870 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.381 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -604.835243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993648 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.003 local terms energy: -164.407011 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.705084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003823 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.002 local terms energy: -154.164536 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.753 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -543.527099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.527099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.881697 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -149.782 Base-Backbone interact. energy: 0.454 local terms energy: -139.655397 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -38.367 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -552.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978377 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -159.086 Base-Backbone interact. energy: 0.205 local terms energy: -137.730470 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -532.345400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973246 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -148.375 Base-Backbone interact. energy: 0.781 local terms energy: -142.044446 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -532.094043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.636865 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -145.310 Base-Backbone interact. energy: -1.150 local terms energy: -140.262630 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -533.834348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660669 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.276 local terms energy: -128.350536 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -481.527266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.527266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992430 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -131.703 Base-Backbone interact. energy: -1.534 local terms energy: -135.101024 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 3.465 (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: 70 Temperature: 1.350000 Total energy: -455.289447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858287 (E_RNA) where: Base-Base interactions energy: -338.320 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.662 local terms energy: -118.875773 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -618.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512916 (E_RNA) where: Base-Base interactions energy: -450.990 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.156 local terms energy: -167.366546 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.348354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473957 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.005 local terms energy: -156.783379 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -603.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450244 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.000 local terms energy: -160.236676 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -558.353658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940648 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -160.124 Base-Backbone interact. energy: 2.913 local terms energy: -149.912702 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -545.050857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483159 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -145.931 Base-Backbone interact. energy: 0.902 local terms energy: -143.770400 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -537.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777809 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.089 local terms energy: -137.339884 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -528.517537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.517537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068475 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -147.085 Base-Backbone interact. energy: 2.657 local terms energy: -130.063164 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -501.584246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236048 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.483 local terms energy: -124.203002 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -508.263808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136704 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.987 local terms energy: -122.596926 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -36.925 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -441.721688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670833 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -116.945 Base-Backbone interact. energy: 2.325 local terms energy: -115.118219 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -614.261155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622462 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.001 local terms energy: -166.250214 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.253 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331513 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.541945 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -572.233223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518260 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -159.640 Base-Backbone interact. energy: 0.849 local terms energy: -152.763308 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -595.699865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175819 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.001 local terms energy: -147.609578 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -547.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.856600 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -155.416 Base-Backbone interact. energy: 0.021 local terms energy: -137.505966 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.829 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -539.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981114 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -148.591 Base-Backbone interact. energy: 1.151 local terms energy: -144.075176 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -41.869 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -525.811253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407778 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -139.815 Base-Backbone interact. energy: 2.145 local terms energy: -133.800581 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.597 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -516.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.802503 (E_RNA) where: Base-Base interactions energy: -374.531 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.390 local terms energy: -143.881897 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -465.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.086871 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.763 local terms energy: -120.223620 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -497.658980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.093002 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -132.317 Base-Backbone interact. energy: 0.687 local terms energy: -136.942107 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.403 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.591444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825769 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.123 local terms energy: -168.800167 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -607.792552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946728 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -165.339 Base-Backbone interact. energy: 0.283 local terms energy: -168.956606 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.172 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.363414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603161 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -157.885 Base-Backbone interact. energy: 0.629 local terms energy: -157.288888 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.833982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195662 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.000 local terms energy: -160.384591 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.224 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.664503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168169 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.045 local terms energy: -141.508628 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.472 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -545.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369938 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -152.370 Base-Backbone interact. energy: 4.783 local terms energy: -139.792608 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -530.983898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.930021 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -150.030 Base-Backbone interact. energy: 1.849 local terms energy: -130.114203 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -41.460 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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -526.299963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096680 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.725 local terms energy: -143.648757 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -39.517 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -430.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915357 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -124.994 Base-Backbone interact. energy: 2.599 local terms energy: -108.775219 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -480.348495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387930 (E_RNA) where: Base-Base interactions energy: -360.324 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.679 local terms energy: -124.384419 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 5.039 (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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -616.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166100 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.005 local terms energy: -167.940239 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -609.226093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803225 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.239 local terms energy: -166.337338 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -603.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712430 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.167 local terms energy: -159.534731 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -558.287641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816723 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.721 local terms energy: -140.798980 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -551.605301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995612 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -149.548 Base-Backbone interact. energy: 2.024 local terms energy: -144.139073 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -542.316624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477643 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.266 local terms energy: -136.257905 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -522.706432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.706432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388746 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -145.953 Base-Backbone interact. energy: 3.900 local terms energy: -138.498765 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.786 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -513.901887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157461 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.264 local terms energy: -122.783909 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -489.695918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.695918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054683 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -132.498 Base-Backbone interact. energy: 1.276 local terms energy: -121.205173 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.977 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -423.669619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195215 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -105.668 Base-Backbone interact. energy: 1.134 local terms energy: -113.962967 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -617.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781195 (E_RNA) where: Base-Base interactions energy: -454.019 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.360 local terms energy: -163.401957 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -605.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245381 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -162.933735 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.382 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: 75 Temperature: 1.000000 Total energy: -603.910695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041020 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.028 local terms energy: -164.156979 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.901 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -558.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143775 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.079 local terms energy: -149.653925 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -553.713159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182826 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -156.150 Base-Backbone interact. energy: 1.654 local terms energy: -137.920039 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.996 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.260055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803067 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -147.482 Base-Backbone interact. energy: -2.210 local terms energy: -134.784686 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -41.730 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -519.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227327 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.253 local terms energy: -136.798228 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -508.062175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.062175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303275 (E_RNA) where: Base-Base interactions energy: -371.484 where: short stacking energy: -135.415 Base-Backbone interact. energy: 2.155 local terms energy: -140.974948 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -492.580717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128865 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -134.766 Base-Backbone interact. energy: 0.499 local terms energy: -117.224305 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -411.750326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.750326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.141224 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.257 local terms energy: -98.274857 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -614.106520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.106520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437258 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.005 local terms energy: -177.172085 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -609.422488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.711834 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.042 local terms energy: -166.090228 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.353 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -553.264533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141736 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -154.750 Base-Backbone interact. energy: 2.252 local terms energy: -137.200765 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -591.063916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.063916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304663 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.002 local terms energy: -154.382967 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.731 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.043669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772559 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.884 local terms energy: -140.046421 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.187 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -529.438074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.429965 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -139.405 Base-Backbone interact. energy: 2.406 local terms energy: -148.049477 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -42.224 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -534.563571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058531 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.238 local terms energy: -139.306320 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -36.466 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -518.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478655 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.224 local terms energy: -137.896880 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.218 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747217 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.480 local terms energy: -116.161452 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -427.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.441375 (E_RNA) where: Base-Base interactions energy: -321.066 where: short stacking energy: -107.879 Base-Backbone interact. energy: -1.159 local terms energy: -109.216085 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -25.082 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -613.242010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804971 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.005 local terms energy: -171.190200 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.730 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -607.908251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695665 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.002 local terms energy: -165.220707 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -48.878 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -557.222942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635997 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.694 local terms energy: -145.829069 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -543.284739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476653 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -152.160 Base-Backbone interact. energy: 1.526 local terms energy: -135.280409 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -590.575278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880009 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.004 local terms energy: -162.595028 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -533.160936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.160936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776014 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -149.897 Base-Backbone interact. energy: 1.738 local terms energy: -146.634992 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -526.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072181 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -154.902 Base-Backbone interact. energy: 1.284 local terms energy: -117.571255 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.995 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -509.835478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.835478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892809 (E_RNA) where: Base-Base interactions energy: -376.522 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.121 local terms energy: -134.249498 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -478.797388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478717 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.150 local terms energy: -126.475280 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 5.681 (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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -432.711041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726647 (E_RNA) where: Base-Base interactions energy: -326.084 where: short stacking energy: -109.667 Base-Backbone interact. energy: 0.544 local terms energy: -112.186655 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -613.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.691980 (E_RNA) where: Base-Base interactions energy: -452.577 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.211 local terms energy: -160.903681 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -611.989862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149686 (E_RNA) where: Base-Base interactions energy: -451.819 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.044 local terms energy: -160.286474 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -553.455799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776259 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.310 local terms energy: -133.229943 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -549.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954645 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -149.641 Base-Backbone interact. energy: 0.109 local terms energy: -140.249323 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.837 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -589.262818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484042 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -159.707138 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -534.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046969 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.474 local terms energy: -142.143371 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -513.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983539 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.519 local terms energy: -138.418412 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -527.254347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609810 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.224 local terms energy: -121.508353 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.066 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -495.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789135 (E_RNA) where: Base-Base interactions energy: -390.236 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.023 local terms energy: -108.529347 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 3.036 (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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -437.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.012266 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -119.056 Base-Backbone interact. energy: 0.716 local terms energy: -110.216004 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 7.964 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -621.930785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.930785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.079114 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.239 local terms energy: -166.123143 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.460 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.748765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271412 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.001 local terms energy: -156.768974 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.912 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -555.075533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.923289 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -147.930 Base-Backbone interact. energy: 5.839 local terms energy: -153.703268 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.709624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957660 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.281 local terms energy: -156.084659 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -52.170 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -549.655935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499817 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -143.893 Base-Backbone interact. energy: 0.551 local terms energy: -143.510440 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -540.581618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.581618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130851 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -151.989 Base-Backbone interact. energy: 1.503 local terms energy: -129.381688 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.728 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -500.565880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.565880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.079486 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -137.241 Base-Backbone interact. energy: -1.148 local terms energy: -122.368078 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -534.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.166993 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.187 local terms energy: -135.222869 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -497.974428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622993 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.146 local terms energy: -128.576945 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -36.493 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -398.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.732112 (E_RNA) where: Base-Base interactions energy: -298.482 where: short stacking energy: -111.598 Base-Backbone interact. energy: 0.659 local terms energy: -108.909102 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847473 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.518005 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.782677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805648 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.000 local terms energy: -167.404956 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -600.547113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675028 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.001 local terms energy: -161.495402 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.628 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -549.774461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.774461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415073 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.211 local terms energy: -146.094073 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -544.807597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685489 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.677 local terms energy: -143.738149 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -534.116613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451671 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -144.899 Base-Backbone interact. energy: 2.824 local terms energy: -140.204619 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -544.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419758 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.408 local terms energy: -136.822334 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -492.560169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.681849 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -130.297 Base-Backbone interact. energy: -1.543 local terms energy: -129.252858 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -502.626469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.626469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045785 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -139.890 Base-Backbone interact. energy: 5.894 local terms energy: -130.433913 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -397.581323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.272472 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -104.602 Base-Backbone interact. energy: -0.408 local terms energy: -100.397783 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 5.691 (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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.371965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.371965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.587966 (E_RNA) where: Base-Base interactions energy: -450.424 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.001 local terms energy: -162.163445 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -605.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028123 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.000 local terms energy: -173.976562 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.025497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364065 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.001 local terms energy: -150.722557 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -544.398372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817566 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -152.189 Base-Backbone interact. energy: 0.246 local terms energy: -138.072089 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -543.865915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515865 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -153.006 Base-Backbone interact. energy: 1.273 local terms energy: -139.218895 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.058628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.058628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072718 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.026 local terms energy: -146.800027 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -42.484 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -555.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563334 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -148.893 Base-Backbone interact. energy: 2.038 local terms energy: -152.322805 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -508.138956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182069 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.128 local terms energy: -128.017873 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -488.875216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587996 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.199 local terms energy: -114.680595 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -388.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117953 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -102.257 Base-Backbone interact. energy: 1.540 local terms energy: -95.800621 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -607.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556396 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.214 local terms energy: -163.921863 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.456 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: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.972461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.972461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106296 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.618 local terms energy: -158.011195 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.016459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738089 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.589440 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -548.472197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564288 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -142.508 Base-Backbone interact. energy: 0.031 local terms energy: -145.182724 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.238 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -537.254366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.254366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726307 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -143.617 Base-Backbone interact. energy: -1.828 local terms energy: -139.726794 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -552.871671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840793 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.185 local terms energy: -149.879424 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -533.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031300 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -156.003 Base-Backbone interact. energy: 1.040 local terms energy: -131.862002 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -40.536 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -511.052441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.793656 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -140.268 Base-Backbone interact. energy: 3.527 local terms energy: -132.992982 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -501.964608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054229 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.544 local terms energy: -126.941163 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -413.947285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.947285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.378433 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.240 local terms energy: -104.327072 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -617.003229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.003229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204438 (E_RNA) where: Base-Base interactions energy: -453.629 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.042 local terms energy: -163.533511 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.263 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: 83 Temperature: 0.950000 Total energy: -605.006071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531451 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.000 local terms energy: -165.207036 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.551345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925516 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.001 local terms energy: -157.256768 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -564.003936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720013 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.142 local terms energy: -157.661748 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.021398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349810 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.642 local terms energy: -152.546243 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -532.007629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.007629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230237 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -149.223 Base-Backbone interact. energy: 0.241 local terms energy: -131.914460 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -533.608426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.730402 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -147.547 Base-Backbone interact. energy: 1.310 local terms energy: -138.218089 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -44.521 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -510.803104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691969 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.629 local terms energy: -132.556385 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -506.164448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481949 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.098 local terms energy: -131.199339 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -35.878 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -397.798671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.798671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.724559 (E_RNA) where: Base-Base interactions energy: -297.205 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.875 local terms energy: -111.644695 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.231939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.231939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.282476 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.124 local terms energy: -169.064888 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.595198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.595198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725558 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.123 local terms energy: -158.838561 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -565.843624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337507 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -156.403 Base-Backbone interact. energy: 0.692 local terms energy: -145.203209 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.501 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -590.561369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707381 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -152.841700 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.496934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495007 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.916 local terms energy: -138.209500 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -523.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459834 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.659 local terms energy: -130.022881 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637823 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -154.632 Base-Backbone interact. energy: 0.981 local terms energy: -134.396928 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -44.742 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -510.651278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467859 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.592 local terms energy: -137.790976 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.266 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -491.180909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475861 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.117 local terms energy: -127.100241 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -406.259722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.259722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.690189 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.009 local terms energy: -108.340426 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 6.430 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.499247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723711 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.002 local terms energy: -164.894542 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.387 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: 85 Temperature: 0.950000 Total energy: -607.719480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840501 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.002 local terms energy: -162.965671 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -565.912118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185994 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.160 local terms energy: -145.663770 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -587.947648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078035 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.021 local terms energy: -155.031484 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -552.842827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656767 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.306 local terms energy: -144.870084 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -38.281 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -539.199693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506661 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.088 local terms energy: -136.002149 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -523.835203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832063 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.688 local terms energy: -146.054686 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -503.958562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.958562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299439 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -140.666 Base-Backbone interact. energy: -1.318 local terms energy: -125.568640 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.012 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -510.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.252018 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.180 local terms energy: -122.827109 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -399.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.231471 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -106.120 Base-Backbone interact. energy: 0.040 local terms energy: -102.844769 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -6.565 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 8.723 (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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -623.247228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.247228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.362225 (E_RNA) where: Base-Base interactions energy: -456.316 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.003 local terms energy: -167.042615 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -603.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379846 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.732 local terms energy: -160.857595 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -590.130183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500914 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.123 local terms energy: -160.650099 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -554.271488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558553 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -144.742 Base-Backbone interact. energy: 1.561 local terms energy: -152.784035 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.131 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.173775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.677880 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.327 local terms energy: -151.018245 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -40.116 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -544.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310929 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.020 local terms energy: -134.490304 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -40.735 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -514.847088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.729464 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.981 local terms energy: -134.946547 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -517.314067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502620 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.946 local terms energy: -150.859389 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.020 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -407.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.549359 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -118.002 Base-Backbone interact. energy: -1.096 local terms energy: -109.364069 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 9.646 (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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -504.974409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509429 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -132.824 Base-Backbone interact. energy: 0.869 local terms energy: -132.124819 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -38.776 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.297575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.476710 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.001 local terms energy: -169.829676 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.328 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.787578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.787578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917910 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.211 local terms energy: -160.566287 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -601.283056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416521 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.511716 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -562.048236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.048236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709507 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.027 local terms energy: -145.302131 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -547.586742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.586742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236918 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.022 local terms energy: -144.276745 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -530.450020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.450020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249024 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.133 local terms energy: -137.494242 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -511.519500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.138938 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.572 local terms energy: -132.259104 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.120 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -515.682300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151770 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -135.821 Base-Backbone interact. energy: -2.462 local terms energy: -123.712897 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -39.310 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -407.378344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.378344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.096545 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -107.782 Base-Backbone interact. energy: -1.834 local terms energy: -114.831674 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -489.066007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071882 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.843 local terms energy: -112.970672 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.273 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.128970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394927 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.003 local terms energy: -166.915036 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.244 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -600.709648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.991031 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.002 local terms energy: -159.863180 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.158 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -603.979142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153704 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.000 local terms energy: -166.503960 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.600 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: 88 Temperature: 1.050000 Total energy: -546.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086821 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -148.831 Base-Backbone interact. energy: 0.062 local terms energy: -137.233237 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -38.281 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -543.911423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514583 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.300 local terms energy: -137.569203 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -41.688 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -562.461547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.461547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940038 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -157.288 Base-Backbone interact. energy: 1.474 local terms energy: -150.621471 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -528.416793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946417 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -150.478 Base-Backbone interact. energy: 0.890 local terms energy: -126.408215 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -40.526 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -501.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369880 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.754 local terms energy: -127.880380 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 5.829 (S_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: 88 Temperature: 1.300000 Total energy: -498.811291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.811291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807911 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -136.450 Base-Backbone interact. energy: 0.583 local terms energy: -127.927558 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -33.046 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -388.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.188800 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.823 local terms energy: -116.901935 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.205649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.784602 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.005 local terms energy: -170.639872 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.411 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.087717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272791 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -165.998074 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -598.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353233 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.003 local terms energy: -160.013831 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -558.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822440 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -153.869 Base-Backbone interact. energy: 1.864 local terms energy: -144.340627 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -539.259624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935451 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -152.779 Base-Backbone interact. energy: 0.261 local terms energy: -137.466027 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -556.919587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642440 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -157.372 Base-Backbone interact. energy: 2.482 local terms energy: -145.212953 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.131 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -530.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964109 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -141.408 Base-Backbone interact. energy: 3.652 local terms energy: -151.543450 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -40.780 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.778998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.778998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256669 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.216 local terms energy: -139.681834 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -501.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605842 (E_RNA) where: Base-Base interactions energy: -373.347 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.837 local terms energy: -130.096043 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -34.009 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -403.134445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.134445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.983541 (E_RNA) where: Base-Base interactions energy: -295.022 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.698 local terms energy: -116.263347 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.894841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.204869 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.005 local terms energy: -163.186071 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.016 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.661962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886924 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.007 local terms energy: -153.584551 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -590.507990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759525 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.003 local terms energy: -163.699673 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851326 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -149.138 Base-Backbone interact. energy: 0.318 local terms energy: -140.909584 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -580.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510992 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.325 local terms energy: -148.839179 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -545.636166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.636166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980844 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -149.175 Base-Backbone interact. energy: 2.312 local terms energy: -140.810334 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -508.471954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211465 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.153 local terms energy: -118.889205 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.096013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.096013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.711838 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.308 local terms energy: -124.504999 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.550 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -511.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.671732 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -142.019 Base-Backbone interact. energy: 4.979 local terms energy: -130.833680 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -388.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891067 (E_RNA) where: Base-Base interactions energy: -279.764 where: short stacking energy: -98.559 Base-Backbone interact. energy: 2.025 local terms energy: -117.152192 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 6.407 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -602.949160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.949160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075389 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.280 local terms energy: -162.799490 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -593.871793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419500 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.000 local terms energy: -146.301543 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.578 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: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -601.139574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312241 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.009 local terms energy: -159.799656 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.149 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835022 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.000 local terms energy: -159.699303 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.985 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -544.415387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980150 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.589 local terms energy: -144.696067 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.449 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -525.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596682 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -142.322 Base-Backbone interact. energy: 1.802 local terms energy: -147.803878 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -41.246 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.776007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410005 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -145.809 Base-Backbone interact. energy: 1.410 local terms energy: -133.421543 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -38.827 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -522.325982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414265 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.076 local terms energy: -129.323213 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -499.702591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.702591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.738477 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.535 local terms energy: -124.387736 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -393.937192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.937192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.993410 (E_RNA) where: Base-Base interactions energy: -298.321 where: short stacking energy: -111.730 Base-Backbone interact. energy: -1.361 local terms energy: -102.311112 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602026 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.000 local terms energy: -160.734833 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -605.874798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931033 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.003 local terms energy: -162.848895 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -595.062484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447339 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.633 local terms energy: -155.038899 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -591.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903888 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -151.119067 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -545.017245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711936 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.009 local terms energy: -147.151993 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -519.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214078 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.671 local terms energy: -132.050204 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -525.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.518215 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.864 local terms energy: -136.180542 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.371 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -524.681923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.525857 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -144.740 Base-Backbone interact. energy: 0.503 local terms energy: -136.052006 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -487.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381760 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -138.912 Base-Backbone interact. energy: -1.388 local terms energy: -117.266744 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -381.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069646 (E_RNA) where: Base-Base interactions energy: -281.105 where: short stacking energy: -105.489 Base-Backbone interact. energy: -0.046 local terms energy: -108.918259 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -610.851861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.341692 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.125 local terms energy: -161.623543 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.490 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -610.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184691 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.000 local terms energy: -162.656058 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.253 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: 93 Temperature: 1.000000 Total energy: -607.770826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.915162 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.005 local terms energy: -172.545953 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -51.302 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -546.778068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415980 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -156.999 Base-Backbone interact. energy: 0.217 local terms energy: -135.081534 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -41.047 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -585.510830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549742 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.290 local terms energy: -151.010404 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -50.346 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -543.408617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.050107 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.407 local terms energy: -143.497118 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -39.665 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.551371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818290 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -144.308 Base-Backbone interact. energy: 0.903 local terms energy: -136.574037 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -528.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473564 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.745 local terms energy: -137.511559 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -42.626 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -462.345714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.345714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.293523 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.343 local terms energy: -116.961030 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -395.791986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.799459 (E_RNA) where: Base-Base interactions energy: -291.314 where: short stacking energy: -108.106 Base-Backbone interact. energy: 1.384 local terms energy: -111.869856 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 6.007 (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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -614.912609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.912609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.378075 (E_RNA) where: Base-Base interactions energy: -449.731 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.907 local terms energy: -165.705917 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -601.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701943 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.004 local terms energy: -169.454185 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -592.752365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922305 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.043 local terms energy: -156.523735 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -546.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168039 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -150.429 Base-Backbone interact. energy: 0.502 local terms energy: -141.479503 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.865 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -585.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447978 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.238 local terms energy: -156.310842 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -551.246703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988666 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.052 local terms energy: -145.373667 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -41.105 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -542.004280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800945 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.056 local terms energy: -136.704659 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -513.675171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113979 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.025 local terms energy: -138.079423 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -468.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.819179 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.228 local terms energy: -131.638469 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -371.699866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.699866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498220 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -103.488 Base-Backbone interact. energy: 0.024 local terms energy: -103.919369 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.791519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.791519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961856 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.166 local terms energy: -161.389206 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -609.121607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.121607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324484 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.000 local terms energy: -158.689391 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.053 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: 95 Temperature: 1.000000 Total energy: -585.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367740 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.242 local terms energy: -154.541616 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536105 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.006 local terms energy: -147.110842 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -47.853 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -541.449677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668545 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -147.957 Base-Backbone interact. energy: 0.296 local terms energy: -133.804273 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -545.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523913 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -158.495 Base-Backbone interact. energy: 2.581 local terms energy: -138.141816 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.829812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.241378 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.749 local terms energy: -129.803518 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -39.351 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.227756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464667 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.234 local terms energy: -131.968874 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -473.703767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.140036 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.667 local terms energy: -116.596392 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -388.588656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.588656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.608642 (E_RNA) where: Base-Base interactions energy: -290.683 where: short stacking energy: -106.345 Base-Backbone interact. energy: 3.355 local terms energy: -111.280456 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 10.020 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -617.234713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.400104 (E_RNA) where: Base-Base interactions energy: -457.314 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.002 local terms energy: -160.083443 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.741649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786562 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.558746 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.126 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335421 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -171.472 Base-Backbone interact. energy: 0.280 local terms energy: -156.395391 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -576.399116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681429 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.005 local terms energy: -150.474859 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -553.422320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995676 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.450 local terms energy: -137.194178 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -535.360101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100441 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.410 local terms energy: -137.675692 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -535.033588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792201 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -149.216 Base-Backbone interact. energy: 0.377 local terms energy: -138.776399 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432141 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.427 local terms energy: -130.653490 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -377.134583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.411953 (E_RNA) where: Base-Base interactions energy: -271.218 where: short stacking energy: -101.050 Base-Backbone interact. energy: 1.033 local terms energy: -115.226942 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -475.339753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.339753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470176 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -132.048 Base-Backbone interact. energy: -1.636 local terms energy: -117.564173 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -34.325 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.644797 (E_RNA) where: Base-Base interactions energy: -455.546 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.000 local terms energy: -156.098466 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093219 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.000 local terms energy: -155.330005 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -594.999469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353877 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.002 local terms energy: -150.580402 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.815 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -580.016330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309550 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.810718 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.514929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442611 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -148.946 Base-Backbone interact. energy: 0.906 local terms energy: -138.136688 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -39.435 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -547.246993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632323 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -145.799 Base-Backbone interact. energy: 1.481 local terms energy: -145.066344 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -42.146 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -520.738395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.738395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619915 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.262 local terms energy: -128.188579 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -492.138613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149631 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -137.308 Base-Backbone interact. energy: 1.258 local terms energy: -131.822888 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -375.784140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.784140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.590075 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -104.559 Base-Backbone interact. energy: 0.846 local terms energy: -100.354098 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -484.880120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.076673 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.486 local terms energy: -119.840597 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -605.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505685 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.042 local terms energy: -163.203031 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.470330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513186 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.005 local terms energy: -165.770609 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.068846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.068846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124809 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.157 local terms energy: -161.758207 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.315 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.524056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656988 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.000 local terms energy: -159.125776 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.551 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -547.504420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611529 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.505 local terms energy: -150.116735 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.656466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.656466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026454 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.486 local terms energy: -146.617978 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -518.948126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.906050 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -143.734 Base-Backbone interact. energy: 2.548 local terms energy: -143.149653 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -522.319725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.782368 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -145.534 Base-Backbone interact. energy: 0.194 local terms energy: -133.301595 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -491.625063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.962830 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -142.125 Base-Backbone interact. energy: 5.691 local terms energy: -110.838155 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -380.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588869 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -106.404 Base-Backbone interact. energy: 5.811 local terms energy: -90.691643 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -609.759095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264472 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.001 local terms energy: -170.404624 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.556 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -603.390947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.866380 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.955021 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -597.079167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269951 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.000 local terms energy: -157.857512 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -593.922835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089488 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.000 local terms energy: -150.047985 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.625202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.433296 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.188 local terms energy: -141.234310 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -553.162939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116320 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.988 local terms energy: -153.678069 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -508.097592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.097592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063356 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -146.289 Base-Backbone interact. energy: 1.189 local terms energy: -130.058431 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -508.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046365 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -139.206 Base-Backbone interact. energy: 2.756 local terms energy: -126.771941 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -477.128559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.128559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617666 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -139.766 Base-Backbone interact. energy: -1.219 local terms energy: -133.142226 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 9.489 (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: 99 Temperature: 1.350000 Total energy: -371.563602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822698 (E_RNA) where: Base-Base interactions energy: -279.556 where: short stacking energy: -94.109 Base-Backbone interact. energy: 1.668 local terms energy: -105.935437 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 12.259 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.621129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.621129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732514 (E_RNA) where: Base-Base interactions energy: -453.926 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.000 local terms energy: -154.865838 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -607.965762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.965762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192198 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.041 local terms energy: -164.485133 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -50.014 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.328622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715023 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -155.453159 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -602.891632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940945 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.005 local terms energy: -156.733480 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.615 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -556.205757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388633 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -148.798 Base-Backbone interact. energy: 0.761 local terms energy: -148.923737 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -541.690128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.690128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.853529 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -158.792 Base-Backbone interact. energy: 4.425 local terms energy: -135.851821 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -41.189 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -520.600291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.903527 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.311 local terms energy: -131.688619 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -498.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.528743 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.351 local terms energy: -119.857915 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -37.360 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -489.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.082898 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.434 local terms energy: -136.840181 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -401.073685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.073685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.256389 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.583 local terms energy: -112.051026 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -615.833363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131029 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.042 local terms energy: -171.825894 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.737756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072455 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.027 local terms energy: -157.483561 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.279431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540107 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.002 local terms energy: -151.186475 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -585.087163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191064 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.270 local terms energy: -142.996117 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -550.762542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.762542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311221 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -155.662 Base-Backbone interact. energy: 1.837 local terms energy: -141.405333 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.649309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.164853 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -146.688 Base-Backbone interact. energy: 2.497 local terms energy: -140.245286 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.643 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -523.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.095618 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -147.279 Base-Backbone interact. energy: 0.403 local terms energy: -123.669046 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -492.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663465 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.140 local terms energy: -130.867936 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -503.859350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611817 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.446 local terms energy: -129.461831 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -35.319 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -400.667176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.288341 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -115.637 Base-Backbone interact. energy: 2.961 local terms energy: -117.611859 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -619.925471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991593 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.006 local terms energy: -168.814902 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -598.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306159 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.156 local terms energy: -161.541543 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.065 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.309519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470396 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.002 local terms energy: -156.240749 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.864 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -592.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044516 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.006 local terms energy: -149.125984 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -46.567 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.322122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607554 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.663 local terms energy: -148.259895 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.871 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -539.238513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088951 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.420 local terms energy: -130.982763 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -515.559422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.415836 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.820 local terms energy: -128.176571 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -493.755725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.755725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200120 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -136.230 Base-Backbone interact. energy: 0.004 local terms energy: -119.921057 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -37.787 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -503.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360583 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.387 local terms energy: -120.482571 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.318 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -400.705024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.705024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.138394 (E_RNA) where: Base-Base interactions energy: -303.812 where: short stacking energy: -108.708 Base-Backbone interact. energy: 1.723 local terms energy: -107.049682 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -620.917066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000411 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.290 local terms energy: -168.249595 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.914 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -599.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407230 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.018 local terms energy: -161.541146 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.239 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -602.376547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939202 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.078 local terms energy: -169.973649 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -597.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094735 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.025 local terms energy: -155.533606 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -535.221244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117737 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -141.318 Base-Backbone interact. energy: 2.305 local terms energy: -138.395621 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -550.323533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.323533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965033 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -148.579 Base-Backbone interact. energy: 1.166 local terms energy: -141.903391 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.647355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.364445 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -145.480 Base-Backbone interact. energy: 0.680 local terms energy: -125.776999 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -490.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.014540 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.303 local terms energy: -132.800921 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -502.669673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566299 (E_RNA) where: Base-Base interactions energy: -371.642 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.202 local terms energy: -134.722084 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -398.072597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.365604 (E_RNA) where: Base-Base interactions energy: -286.384 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.466 local terms energy: -118.514723 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 7.293 (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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.109404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.116278 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.000 local terms energy: -163.157626 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430634 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.123 local terms energy: -165.666597 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -597.221096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518702 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -155.649246 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -596.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285255 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -166.983980 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -544.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894804 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -155.169 Base-Backbone interact. energy: 0.394 local terms energy: -134.652092 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -533.041825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789741 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -153.944 Base-Backbone interact. energy: 0.846 local terms energy: -121.805157 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -39.616 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -493.914671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.914671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735241 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -133.708 Base-Backbone interact. energy: -1.728 local terms energy: -144.067602 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -500.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.109973 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.212 local terms energy: -114.620602 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -494.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210840 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -142.774 Base-Backbone interact. energy: 4.473 local terms energy: -121.141257 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -392.644472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.082497 (E_RNA) where: Base-Base interactions energy: -288.977 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.842 local terms energy: -108.263491 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -616.381477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.495297 (E_RNA) where: Base-Base interactions energy: -449.888 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.001 local terms energy: -166.607007 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.803042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107430 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.002 local terms energy: -160.744090 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.979 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -604.209250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264170 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -163.187821 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -585.784486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278711 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.046 local terms energy: -160.422455 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -548.483727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284523 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -157.575 Base-Backbone interact. energy: 0.841 local terms energy: -137.528417 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.141755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551955 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.393 local terms energy: -148.115716 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -40.972 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -496.169329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944029 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.773 local terms energy: -132.635803 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -535.232616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837976 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -147.050 Base-Backbone interact. energy: 0.501 local terms energy: -136.001228 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -40.761 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -491.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677001 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -142.124 Base-Backbone interact. energy: 5.383 local terms energy: -135.711966 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -412.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965549 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.389 local terms energy: -120.630356 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -610.813430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.965488 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.001 local terms energy: -171.871500 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -607.039361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296036 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -177.835 Base-Backbone interact. energy: -0.436 local terms energy: -159.427420 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.916 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.175716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375532 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.270336 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -46.963 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: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -590.895341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354310 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.000 local terms energy: -157.953850 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -541.988239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.988239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545191 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -146.159 Base-Backbone interact. energy: 1.062 local terms energy: -144.936104 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -530.333906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340855 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.008 local terms energy: -135.659197 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -522.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571300 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -138.620 Base-Backbone interact. energy: 0.166 local terms energy: -134.967029 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -490.699062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.699062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.033184 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -132.089 Base-Backbone interact. energy: 2.229 local terms energy: -134.942785 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 5.334 (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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -490.411929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509871 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.196 local terms energy: -117.942959 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -394.594705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.594705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.174882 (E_RNA) where: Base-Base interactions energy: -299.641 where: short stacking energy: -113.946 Base-Backbone interact. energy: 6.857 local terms energy: -110.391107 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -619.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.059654 (E_RNA) where: Base-Base interactions energy: -452.605 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.014 local terms energy: -166.441353 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.387 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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430802 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.005 local terms energy: -162.122980 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.611 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.973223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153144 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -155.349331 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -595.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683745 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.001 local terms energy: -151.834067 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.173 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.767638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045446 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -148.158 Base-Backbone interact. energy: 0.058 local terms energy: -149.415469 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -529.696201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467126 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -145.073 Base-Backbone interact. energy: 0.337 local terms energy: -142.092304 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -38.824 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: 107 Temperature: 1.200000 Total energy: -520.320775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.122670 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.019 local terms energy: -134.516426 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -504.355916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275397 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.511 local terms energy: -136.284899 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -487.419804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.419804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900919 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.185 local terms energy: -120.514239 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.481 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -401.215718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.215718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.783889 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.283 local terms energy: -111.612852 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 10.568 (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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -616.616624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.616624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.994490 (E_RNA) where: Base-Base interactions energy: -451.548 where: short stacking energy: -176.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.445377 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.757756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095758 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.213 local terms energy: -164.679243 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.720 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: 108 Temperature: 1.000000 Total energy: -595.071086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373480 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.220828 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.466 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -586.846299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977525 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.005 local terms energy: -154.523580 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -542.289919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.722247 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.355 local terms energy: -128.617705 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -552.875314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993094 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -144.919 Base-Backbone interact. energy: 2.393 local terms energy: -144.987238 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.498 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.520188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271295 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -139.219 Base-Backbone interact. energy: -1.599 local terms energy: -141.778957 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -523.314821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.314821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526035 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.007 local terms energy: -135.336489 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -40.520 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -481.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392952 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.031 local terms energy: -125.987012 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -391.707941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.707941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.651556 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -111.577 Base-Backbone interact. energy: 1.142 local terms energy: -106.549269 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -622.299559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.423615 (E_RNA) where: Base-Base interactions energy: -454.451 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.001 local terms energy: -167.971459 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -604.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322698 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.001 local terms energy: -159.943244 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -601.420905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605623 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.041 local terms energy: -161.321396 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.416 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -599.805370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077889 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.002 local terms energy: -154.314189 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -544.033756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937183 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -154.831 Base-Backbone interact. energy: 2.854 local terms energy: -138.392442 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.918 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -537.059414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748297 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.367 local terms energy: -140.176562 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.449 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -512.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956694 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -139.881 Base-Backbone interact. energy: 1.005 local terms energy: -131.184001 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -528.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.703989 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -144.451 Base-Backbone interact. energy: 3.012 local terms energy: -126.895033 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -486.700196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.700196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592150 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.383 local terms energy: -132.586162 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.251 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -415.297757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.297757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.054504 (E_RNA) where: Base-Base interactions energy: -300.854 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.613 local terms energy: -119.943346 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -613.498589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761550 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.042 local terms energy: -164.401728 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -610.462018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614752 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.126 local terms energy: -161.738974 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.587202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854732 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.219106 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.634 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -597.743585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802442 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.001 local terms energy: -157.899168 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.879 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -542.745383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201168 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -155.042 Base-Backbone interact. energy: 1.985 local terms energy: -148.969735 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -43.367 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -529.833074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.833074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198540 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.196 local terms energy: -127.242477 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -512.663320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.663320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906550 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -142.912 Base-Backbone interact. energy: 1.269 local terms energy: -137.853207 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -514.048817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.800796 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -138.597 Base-Backbone interact. energy: 2.165 local terms energy: -132.097111 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -497.475564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181097 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -135.642 Base-Backbone interact. energy: 0.073 local terms energy: -134.533103 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -389.941709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.442961 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -103.420 Base-Backbone interact. energy: -1.130 local terms energy: -109.556376 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238740 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.005 local terms energy: -164.625203 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -608.483031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696618 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.299508 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -599.539089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656703 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.007 local terms energy: -159.772217 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.662868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226763 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.003 local terms energy: -155.238627 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -547.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474749 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -149.153 Base-Backbone interact. energy: 1.268 local terms energy: -140.747692 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -524.527704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.937566 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.268 local terms energy: -136.870566 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668371 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.012 local terms energy: -138.310895 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -516.734239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947354 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -137.261 Base-Backbone interact. energy: 2.868 local terms energy: -136.133521 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -487.893170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973020 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.381 local terms energy: -132.897811 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -428.051776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.051776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.306953 (E_RNA) where: Base-Base interactions energy: -324.757 where: short stacking energy: -118.217 Base-Backbone interact. energy: 1.971 local terms energy: -112.521546 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.739270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.909362 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.002 local terms energy: -169.492452 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.253 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -608.559130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671432 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.796200 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.508025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802996 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.027 local terms energy: -157.623166 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.204 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -594.069492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540086 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.000 local terms energy: -159.100358 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -539.681499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991017 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -147.770 Base-Backbone interact. energy: 1.116 local terms energy: -136.888702 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.175544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034521 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -140.075 Base-Backbone interact. energy: -1.319 local terms energy: -137.081328 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -518.511301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013190 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -144.121 Base-Backbone interact. energy: 0.435 local terms energy: -137.355186 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -517.903969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.903969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.538155 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.239 local terms energy: -122.890430 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -476.574289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277522 (E_RNA) where: Base-Base interactions energy: -358.790 where: short stacking energy: -132.812 Base-Backbone interact. energy: 1.862 local terms energy: -125.349833 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -381.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.044407 (E_RNA) where: Base-Base interactions energy: -297.066 where: short stacking energy: -112.356 Base-Backbone interact. energy: 0.597 local terms energy: -106.575856 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 21.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -611.204214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258872 (E_RNA) where: Base-Base interactions energy: -452.518 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.282 local terms energy: -158.458488 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.602506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735604 (E_RNA) where: Base-Base interactions energy: -443.192 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.010 local terms energy: -162.533453 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -598.593335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989899 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.042 local terms energy: -160.858079 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -541.776743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065432 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -155.226 Base-Backbone interact. energy: 2.800 local terms energy: -138.712645 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -592.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211243 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.000 local terms energy: -162.491794 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.919440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156627 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.360 local terms energy: -139.331888 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -39.468 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -514.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176221 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.635 local terms energy: -120.885838 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.664 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -503.851374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.793589 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -145.803 Base-Backbone interact. energy: 1.395 local terms energy: -130.119778 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -490.675286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.675286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398467 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.081 local terms energy: -121.737269 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -377.243671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.243671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.765117 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -101.502 Base-Backbone interact. energy: 1.536 local terms energy: -110.899480 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 11.521 (S_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: 114 Temperature: 0.900000 Total energy: -617.141511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.141511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332969 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.006 local terms energy: -177.127479 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.531129 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.131 local terms energy: -162.083234 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670870 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.290 local terms energy: -157.926759 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.930 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: 114 Temperature: 1.050000 Total energy: -536.588937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402500 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.097 local terms energy: -141.417367 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -39.366 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -540.011459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349122 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -142.318 Base-Backbone interact. energy: 1.211 local terms energy: -148.249931 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -580.310114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875924 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.005 local terms energy: -162.926691 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.665 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -503.247412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549589 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -142.311 Base-Backbone interact. energy: 0.398 local terms energy: -128.316198 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -505.283816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.532753 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -131.073 Base-Backbone interact. energy: 0.067 local terms energy: -134.305164 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -502.535018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268591 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.980 local terms energy: -129.602747 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -37.297 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -379.815330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.815330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.854732 (E_RNA) where: Base-Base interactions energy: -289.958 where: short stacking energy: -112.190 Base-Backbone interact. energy: -1.137 local terms energy: -105.759887 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 17.039 (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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -612.506885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.506885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759493 (E_RNA) where: Base-Base interactions energy: -447.103 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.003 local terms energy: -165.653569 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.417 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.428332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612099 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.280 local terms energy: -165.070552 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.240 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -590.478946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565346 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.022 local terms energy: -163.492813 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.784 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: 115 Temperature: 1.050000 Total energy: -542.682964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054133 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -146.716 Base-Backbone interact. energy: 0.242 local terms energy: -139.714273 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -527.182218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276688 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.788 local terms energy: -134.290297 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.474 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -582.931837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040739 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.000 local terms energy: -154.284595 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.172 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: 115 Temperature: 1.200000 Total energy: -493.336075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.336075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495716 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -133.258 Base-Backbone interact. energy: -1.549 local terms energy: -132.739855 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -512.194657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.694082 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -136.222 Base-Backbone interact. energy: 0.245 local terms energy: -116.499566 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -35.754 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -499.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.118683 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.371 local terms energy: -128.740550 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -372.935091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234855 (E_RNA) where: Base-Base interactions energy: -289.929 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.130 local terms energy: -98.175379 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.426254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571961 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.000 local terms energy: -163.797164 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -610.660572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.660572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.852859 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.001 local terms energy: -164.672474 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -604.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558952 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.001 local terms energy: -157.578612 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -542.244042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364883 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -146.448 Base-Backbone interact. energy: 0.031 local terms energy: -145.256601 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.826977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976651 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.001 local terms energy: -149.125656 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -48.410 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409962 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -151.108 Base-Backbone interact. energy: 1.248 local terms energy: -133.840515 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -541.458770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135588 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -151.073 Base-Backbone interact. energy: -1.320 local terms energy: -134.573112 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -494.655045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009763 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -143.261 Base-Backbone interact. energy: 0.602 local terms energy: -129.548626 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -477.999628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297297 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -138.267 Base-Backbone interact. energy: 1.207 local terms energy: -128.571395 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -396.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.177158 (E_RNA) where: Base-Base interactions energy: -292.902 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.934 local terms energy: -113.341793 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.130316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397042 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -156.235066 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.201 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -604.039230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526321 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.222 local terms energy: -163.673933 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849976 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.005 local terms energy: -151.554608 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.630 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: 117 Temperature: 1.050000 Total energy: -598.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490717 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.057 local terms energy: -165.126974 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.295 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -533.732374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570705 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -140.448 Base-Backbone interact. energy: 0.009 local terms energy: -146.828115 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -518.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478622 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.407 local terms energy: -141.598570 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -507.552827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524840 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.161 local terms energy: -132.888221 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -517.117086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260084 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -144.009 Base-Backbone interact. energy: 3.741 local terms energy: -132.156376 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -485.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854999 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.119 local terms energy: -133.413672 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -381.541377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475817 (E_RNA) where: Base-Base interactions energy: -283.045 where: short stacking energy: -99.979 Base-Backbone interact. energy: 3.386 local terms energy: -109.816658 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -613.391854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.623640 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -171.927372 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.429804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642540 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.002 local terms energy: -166.400401 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101685 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.254781 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -584.661584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730319 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.292 local terms energy: -150.870887 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -517.945273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501711 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -145.113 Base-Backbone interact. energy: -2.101 local terms energy: -133.675360 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -526.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018426 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -142.026 Base-Backbone interact. energy: 3.408 local terms energy: -139.714956 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -509.307525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.307525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541236 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.378 local terms energy: -126.266847 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.630 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -511.157596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.157596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.534428 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.019 local terms energy: -143.170656 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -487.173518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.173518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051623 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -131.956 Base-Backbone interact. energy: 3.207 local terms energy: -136.148072 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 2.878 (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: 118 Temperature: 1.350000 Total energy: -380.746378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.746378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.437880 (E_RNA) where: Base-Base interactions energy: -283.544 where: short stacking energy: -99.503 Base-Backbone interact. energy: 0.372 local terms energy: -107.265811 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 9.692 (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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -618.675328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.675328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.877613 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.000 local terms energy: -171.149353 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078611 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -158.662440 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -601.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391995 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.008 local terms energy: -163.207589 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -592.941171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032102 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.014 local terms energy: -152.552247 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.667 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -525.445801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.445801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.977051 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -143.293 Base-Backbone interact. energy: 0.778 local terms energy: -148.326684 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -40.098 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -524.019577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553308 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.839 local terms energy: -128.535137 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -508.109911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.589236 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -143.167 Base-Backbone interact. energy: 1.202 local terms energy: -132.847376 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -498.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567857 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -138.396 Base-Backbone interact. energy: 1.026 local terms energy: -131.051579 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 4.502 (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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -493.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276182 (E_RNA) where: Base-Base interactions energy: -372.389 where: short stacking energy: -135.094 Base-Backbone interact. energy: 4.955 local terms energy: -130.841723 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -443.498206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.498206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942483 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -118.976 Base-Backbone interact. energy: 0.454 local terms energy: -127.622226 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -627.562427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.562427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.928613 (E_RNA) where: Base-Base interactions energy: -456.383 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.005 local terms energy: -171.540370 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -611.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676138 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.001 local terms energy: -170.634777 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -599.431665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013811 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.218 local terms energy: -156.009050 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376455 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.000 local terms energy: -156.918737 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -526.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083447 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -148.554 Base-Backbone interact. energy: 0.674 local terms energy: -132.480114 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -523.820103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324654 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -135.498 Base-Backbone interact. energy: 0.585 local terms energy: -137.500360 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041612 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -138.129 Base-Backbone interact. energy: -1.456 local terms energy: -124.609535 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.179 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.101054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.101054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827909 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.292 local terms energy: -121.236862 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -503.025354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.771022 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -143.147 Base-Backbone interact. energy: 0.090 local terms energy: -135.249817 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -37.974 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -457.740859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.740859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.243964 (E_RNA) where: Base-Base interactions energy: -335.330 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.595 local terms energy: -126.319004 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -36.239 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: 121 Temperature: 0.900000 Total energy: -613.013264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264859 (E_RNA) where: Base-Base interactions energy: -446.477 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.046 local terms energy: -166.742482 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.390952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885986 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.910 local terms energy: -160.795782 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -597.940862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285008 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.007 local terms energy: -162.694316 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.488071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569796 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -150.243185 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.924 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -538.055656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484676 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -147.577 Base-Backbone interact. energy: 0.431 local terms energy: -141.745979 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -536.585859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271790 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -140.486 Base-Backbone interact. energy: 0.334 local terms energy: -140.725070 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.768377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.567746 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.552 local terms energy: -142.061272 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -489.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.115829 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.126 local terms energy: -120.940883 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -498.012960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327596 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.365 local terms energy: -134.419063 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 3.315 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -452.731964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.731964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.487758 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.809 local terms energy: -121.570188 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 6.756 (S_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: 122 Temperature: 0.900000 Total energy: -617.035745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.035745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.153870 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.041 local terms energy: -167.574927 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -51.023 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: 122 Temperature: 0.950000 Total energy: -608.881365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313110 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.167 local terms energy: -167.089981 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -610.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991217 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.004 local terms energy: -157.530697 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -585.709594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854958 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.044 local terms energy: -146.463930 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -553.017805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.368160 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -146.650 Base-Backbone interact. energy: 0.684 local terms energy: -146.715706 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -43.548 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.711735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728194 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -147.324 Base-Backbone interact. energy: 0.519 local terms energy: -140.617156 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -529.152055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549987 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.135 local terms energy: -139.788879 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -38.224 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -504.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.471567 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -143.769 Base-Backbone interact. energy: 7.298 local terms energy: -124.059160 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -503.538043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.538043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.125350 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.464 local terms energy: -134.023641 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -35.594 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -457.230761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.230761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774248 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -125.683 Base-Backbone interact. energy: -1.685 local terms energy: -119.866505 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.905385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.130199 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.002 local terms energy: -165.094840 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.102 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: 123 Temperature: 0.950000 Total energy: -609.215992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341388 (E_RNA) where: Base-Base interactions energy: -451.671 where: short stacking energy: -176.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.669954 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -603.724844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.724844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015226 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.127 local terms energy: -163.906840 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -600.049544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468182 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.002 local terms energy: -164.142751 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.362871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911468 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.424 local terms energy: -148.106522 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -523.496459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.496459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599284 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.007 local terms energy: -143.931161 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -532.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148974 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -149.622 Base-Backbone interact. energy: 3.528 local terms energy: -142.449416 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -502.560290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.560290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845816 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -136.929 Base-Backbone interact. energy: 0.182 local terms energy: -126.593814 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -504.027900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.990886 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.051 local terms energy: -139.048119 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -463.984777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.131914 (E_RNA) where: Base-Base interactions energy: -341.927 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.895 local terms energy: -126.310525 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -615.190771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.459153 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.000 local terms energy: -165.757714 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.640 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -620.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.739797 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.590 local terms energy: -181.156913 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -52.032 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -601.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736199 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -160.448387 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.412285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790082 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.291 local terms energy: -158.783243 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -552.516091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329020 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -154.681 Base-Backbone interact. energy: 11.263 local terms energy: -149.618515 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -529.402906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.440952 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.385 local terms energy: -140.529999 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -530.475960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278093 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.579 local terms energy: -136.634844 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.418122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366742 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.095 local terms energy: -134.976030 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -36.610 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -476.832574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489136 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -125.097 Base-Backbone interact. energy: -1.405 local terms energy: -114.510170 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -497.535789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.535789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635223 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -144.226 Base-Backbone interact. energy: 3.086 local terms energy: -119.085301 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 3.099 (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: 125 Temperature: 0.900000 Total energy: -612.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523749 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.004 local terms energy: -168.200433 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.618 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.091314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458790 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.000 local terms energy: -156.732919 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -599.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257288 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.362 local terms energy: -159.720110 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482516 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -160.462279 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -558.498843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776726 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.759 local terms energy: -154.635186 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.317 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -524.425448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424749 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.799 local terms energy: -136.794911 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.999 (S_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: -529.042871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.042871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547687 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.929 local terms energy: -139.468179 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -501.626547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.626547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212332 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.210 local terms energy: -132.966819 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -515.613807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343040 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.682 local terms energy: -125.048430 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -484.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118822 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.114 local terms energy: -131.580491 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156488 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -172.893 Base-Backbone interact. energy: 0.456 local terms energy: -170.629457 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.101 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: 126 Temperature: 0.950000 Total energy: -612.100491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332844 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.000 local terms energy: -162.363583 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.244 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -608.430730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655180 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.046 local terms energy: -163.433286 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.235674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568776 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.125 local terms energy: -152.383379 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -555.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831849 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.734 local terms energy: -152.039637 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -528.447212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.995828 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.122 local terms energy: -136.322504 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -520.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888173 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -138.422 Base-Backbone interact. energy: -0.397 local terms energy: -136.504927 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.792 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -495.518243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153063 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.975 local terms energy: -135.167044 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -496.652649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.860145 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -129.307 Base-Backbone interact. energy: -1.099 local terms energy: -133.747519 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -489.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.039514 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -138.988 Base-Backbone interact. energy: 0.668 local terms energy: -127.208543 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.844 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -610.638333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738562 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.001 local terms energy: -161.377370 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.286 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: 127 Temperature: 0.950000 Total energy: -605.759934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113311 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.041 local terms energy: -169.022024 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -601.076985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528033 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -169.522323 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -592.243699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505407 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.005 local terms energy: -157.277603 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.706 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -547.588041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175446 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -147.358 Base-Backbone interact. energy: 1.108 local terms energy: -141.116540 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.611 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -512.775554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940489 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.048 local terms energy: -126.624982 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -517.661344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540844 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.536 local terms energy: -129.732068 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.381786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358907 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -147.749 Base-Backbone interact. energy: 4.769 local terms energy: -136.835803 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -498.595267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036696 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.620 local terms energy: -133.760098 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -490.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798857 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.675 local terms energy: -118.378140 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -607.697630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837535 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.239 local terms energy: -163.746309 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.060041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423971 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.000 local terms energy: -166.945144 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.075 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.044922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311957 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.214 local terms energy: -164.921020 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.921 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: 128 Temperature: 1.050000 Total energy: -590.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312865 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.000 local terms energy: -159.189884 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -547.953324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268299 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -145.766 Base-Backbone interact. energy: 2.310 local terms energy: -150.724133 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -510.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.246112 (E_RNA) where: Base-Base interactions energy: -387.516 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.073 local terms energy: -126.803229 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -525.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060293 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -150.625 Base-Backbone interact. energy: 0.282 local terms energy: -134.090370 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -519.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727597 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -145.268 Base-Backbone interact. energy: 1.985 local terms energy: -132.779438 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -516.787184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.787184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207788 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -149.441 Base-Backbone interact. energy: 0.278 local terms energy: -137.939471 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -37.760 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -471.892837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299012 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -131.825 Base-Backbone interact. energy: -1.209 local terms energy: -133.254483 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -609.206353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465859 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.001 local terms energy: -162.989119 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.039 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -604.634494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.634494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819238 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.042 local terms energy: -162.391485 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.200412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346832 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.002 local terms energy: -156.009343 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -602.921412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555685 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.580 local terms energy: -169.206286 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -52.071 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -538.226770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531219 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -151.432 Base-Backbone interact. energy: 1.689 local terms energy: -141.167392 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -39.996 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.382087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396658 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.697 local terms energy: -139.774689 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -502.503271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.503271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923717 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -133.735 Base-Backbone interact. energy: 1.474 local terms energy: -134.516481 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -514.876328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.876328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965136 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.051 local terms energy: -138.926505 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -37.319 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -500.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028907 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -136.427 Base-Backbone interact. energy: -1.245 local terms energy: -128.397617 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -35.864 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: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -477.989349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488172 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -130.365 Base-Backbone interact. energy: -1.001 local terms energy: -129.027799 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -617.892027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.892027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.216654 (E_RNA) where: Base-Base interactions energy: -453.411 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.001 local terms energy: -164.804435 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -608.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496725 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.003 local terms energy: -155.925167 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.382 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -610.167144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351722 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -167.732943 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.996900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309670 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.042 local terms energy: -161.120694 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -524.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688720 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.290 local terms energy: -128.532537 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.537 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -546.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748123 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -151.112 Base-Backbone interact. energy: 1.398 local terms energy: -135.149807 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -39.640 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -517.094784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753376 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.382 local terms energy: -142.151463 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -490.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.784064 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.672 local terms energy: -130.536094 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -497.407025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.407025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136195 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.502 local terms energy: -129.632673 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -461.310406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.310406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.380482 (E_RNA) where: Base-Base interactions energy: -343.295 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.555 local terms energy: -124.529926 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754099 (E_RNA) where: Base-Base interactions energy: -450.081 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.001 local terms energy: -163.672641 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.460 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.597761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642096 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.122 local terms energy: -158.307608 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.298549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.298549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421215 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.003 local terms energy: -168.381060 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -594.478690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606148 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.002 local terms energy: -156.542634 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.900 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -531.073787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577413 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.049 local terms energy: -140.481916 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -39.452 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -521.611067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500889 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -149.509 Base-Backbone interact. energy: 1.115 local terms energy: -135.646477 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -529.144378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253436 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -144.919 Base-Backbone interact. energy: 2.646 local terms energy: -137.845134 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -38.291 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.650166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550735 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -127.794 Base-Backbone interact. energy: 2.162 local terms energy: -127.193455 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -458.830381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.830381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.330031 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -116.935 Base-Backbone interact. energy: 0.953 local terms energy: -124.722871 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -479.685248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134327 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -140.632 Base-Backbone interact. energy: -1.029 local terms energy: -132.642754 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.771 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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -612.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359768 (E_RNA) where: Base-Base interactions energy: -446.695 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.664476 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.917701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255598 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.638 local terms energy: -166.718293 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.790 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -599.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051017 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.574 local terms energy: -166.999334 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.165 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -593.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437114 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.324 Base-Backbone interact. energy: -1.053 local terms energy: -160.344815 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -558.365462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627782 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.950 local terms energy: -147.261926 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -522.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293750 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.463 local terms energy: -133.045845 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -524.019993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.110917 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -146.567 Base-Backbone interact. energy: -1.790 local terms energy: -137.291339 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -484.161207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190601 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -128.422 Base-Backbone interact. energy: 0.576 local terms energy: -130.512941 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -484.054682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308620 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.729 local terms energy: -119.885375 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -39.298 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -460.867198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.153211 (E_RNA) where: Base-Base interactions energy: -348.562 where: short stacking energy: -132.354 Base-Backbone interact. energy: 2.293 local terms energy: -116.883809 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -614.134928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.134928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.284364 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.001 local terms energy: -172.813891 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -607.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830783 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.123 local terms energy: -161.723172 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136970 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.046 local terms energy: -159.199901 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.062 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -579.245156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417207 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.022 local terms energy: -148.930299 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -525.864276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.864276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232316 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.315 local terms energy: -132.053156 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.653 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -525.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815401 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.412 local terms energy: -131.498581 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.608 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -526.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363889 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -141.995 Base-Backbone interact. energy: 3.503 local terms energy: -141.843965 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -38.843 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -486.296214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277101 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -139.702 Base-Backbone interact. energy: 1.736 local terms energy: -135.773408 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -450.971182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.971182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.389738 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.328 local terms energy: -126.764778 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -459.019018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.019018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738307 (E_RNA) where: Base-Base interactions energy: -341.313 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.422 local terms energy: -121.003818 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -35.606 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -615.006937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.006937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.082621 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.000 local terms energy: -166.121769 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.563688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975384 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.000 local terms energy: -167.036553 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -595.059585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469682 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.043 local terms energy: -162.498212 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -48.553 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: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -584.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242475 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.005 local terms energy: -144.439571 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -543.752260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.752260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408825 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -148.046 Base-Backbone interact. energy: 0.871 local terms energy: -149.116717 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.580 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -528.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020880 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.408 local terms energy: -135.474421 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -532.742907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696115 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.928 local terms energy: -137.690684 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -499.249628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295558 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.651 local terms energy: -127.801904 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 5.046 (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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.137631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206209 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -130.835 Base-Backbone interact. energy: -1.016 local terms energy: -133.897418 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -36.915 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -441.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.268250 (E_RNA) where: Base-Base interactions energy: -324.764 where: short stacking energy: -119.323 Base-Backbone interact. energy: -1.571 local terms energy: -120.933298 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 5.828 (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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -619.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.893425 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.290 local terms energy: -169.591705 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -604.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215705 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -163.059569 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -52.337 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -604.944438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195588 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.041 local terms energy: -161.015140 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192032 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.004 local terms energy: -142.939343 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.349475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.349475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525833 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.826 local terms energy: -132.706464 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -523.801611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.801611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618238 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.244 local terms energy: -138.118686 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -523.354080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228446 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.999 local terms energy: -121.772630 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -34.909 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -473.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146589 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.541 local terms energy: -141.633685 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.117355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.117355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908600 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -136.935 Base-Backbone interact. energy: 1.630 local terms energy: -116.647422 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -440.926457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.926457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.064301 (E_RNA) where: Base-Base interactions energy: -324.768 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.343 local terms energy: -119.953383 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686148 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.239 local terms energy: -178.686504 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -52.393 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.272495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490616 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.160 local terms energy: -163.617762 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.488 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439354 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.005 local terms energy: -153.389299 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -595.855004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.098148 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.782559 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.610 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: 136 Temperature: 1.100000 Total energy: -540.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903919 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.835 local terms energy: -141.784122 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -534.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953325 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.614 local terms energy: -135.856722 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.608 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -515.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.464703 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.328 local terms energy: -141.263649 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.961 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -467.905456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177527 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.360 local terms energy: -136.137163 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -451.050721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.050721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.133583 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -114.750 Base-Backbone interact. energy: 2.123 local terms energy: -120.144487 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -468.120404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.814726 (E_RNA) where: Base-Base interactions energy: -344.720 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.091 local terms energy: -125.632927 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.802532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996840 (E_RNA) where: Base-Base interactions energy: -453.010 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.986259 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.646293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751168 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.004 local terms energy: -164.248906 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.496439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.882401 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.004 local terms energy: -159.358259 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.835252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226957 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.000 local terms energy: -169.876871 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -51.283 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -546.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396469 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.086 local terms energy: -147.945120 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -539.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737557 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.992 local terms energy: -134.528701 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -512.621306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.621306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531058 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.544 local terms energy: -141.575399 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -469.846492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.041128 (E_RNA) where: Base-Base interactions energy: -344.505 where: short stacking energy: -129.847 Base-Backbone interact. energy: 0.821 local terms energy: -137.357224 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -469.264237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.739763 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -131.702 Base-Backbone interact. energy: 0.233 local terms energy: -122.320038 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -457.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.549759 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -128.594 Base-Backbone interact. energy: 0.086 local terms energy: -115.830237 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 5.937 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -613.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.058652 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -170.530041 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.790519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893358 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.020 local terms energy: -151.020273 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.103 (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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -604.106241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488871 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.000 local terms energy: -168.250367 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.626094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100196 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.002 local terms energy: -148.347495 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -553.425119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666380 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -156.191 Base-Backbone interact. energy: 1.026 local terms energy: -137.390355 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -539.163244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.163244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735968 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.413 local terms energy: -136.248108 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -520.185920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.219670 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -143.151 Base-Backbone interact. energy: 3.852 local terms energy: -140.228940 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.649 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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -470.043898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.043898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.605577 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.108 local terms energy: -118.109009 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -483.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045859 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.574 local terms energy: -115.833089 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 5.382 (S_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: 138 Temperature: 1.350000 Total energy: -446.468167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.468167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.704550 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.212 local terms energy: -114.697272 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -615.145782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.145782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464446 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.007 local terms energy: -169.998924 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -51.429 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.225020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380042 (E_RNA) where: Base-Base interactions energy: -450.828 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.001 local terms energy: -149.550741 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -604.710755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170696 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.031 local terms energy: -159.408491 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.804546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859810 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.002 local terms energy: -146.623065 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.691648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081300 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -150.395 Base-Backbone interact. energy: 1.438 local terms energy: -145.859504 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.845640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100695 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.062 local terms energy: -139.189297 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -36.681 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.906113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412192 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -144.022 Base-Backbone interact. energy: 0.002 local terms energy: -137.327387 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -484.530516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.530516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.937847 (E_RNA) where: Base-Base interactions energy: -359.338 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.074 local terms energy: -126.525456 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -457.333809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.333809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559742 (E_RNA) where: Base-Base interactions energy: -336.308 where: short stacking energy: -126.375 Base-Backbone interact. energy: 0.018 local terms energy: -127.269540 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 6.226 (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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -461.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.506295 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -131.212 Base-Backbone interact. energy: 3.024 local terms energy: -122.228864 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704664 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.011 local terms energy: -157.335205 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313482 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.002 local terms energy: -162.807643 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.174 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103009 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.000 local terms energy: -160.751227 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.768403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141345 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -155.074219 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.250 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: 140 Temperature: 1.100000 Total energy: -541.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828266 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -149.718 Base-Backbone interact. energy: -1.300 local terms energy: -147.872030 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -521.116632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792795 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -152.764 Base-Backbone interact. energy: -1.389 local terms energy: -134.777394 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -536.712381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648618 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.363 local terms energy: -136.317884 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -489.284859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258035 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.724 local terms energy: -138.545337 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -485.519702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.519702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.333664 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.054 local terms energy: -125.518736 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -456.699007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.699007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011672 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.760 local terms energy: -124.782935 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.674000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888737 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -172.335 Base-Backbone interact. energy: 0.088 local terms energy: -160.133993 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.755 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -609.509443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.729838 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.002 local terms energy: -169.655996 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.520 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.975911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287263 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.170 local terms energy: -153.064406 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -598.597607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982190 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -173.907 Base-Backbone interact. energy: 0.207 local terms energy: -160.102758 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.547 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -551.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858715 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -149.899 Base-Backbone interact. energy: 1.599 local terms energy: -146.256976 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.354 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -540.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202232 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.964 local terms energy: -138.440757 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -520.776817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474787 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -142.624 Base-Backbone interact. energy: 0.223 local terms energy: -132.692111 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -501.293765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097020 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -140.290 Base-Backbone interact. energy: 0.741 local terms energy: -116.931636 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.400254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459172 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -135.709 Base-Backbone interact. energy: 2.491 local terms energy: -128.181743 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -471.288027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.288027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190412 (E_RNA) where: Base-Base interactions energy: -362.248 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.012 local terms energy: -114.930059 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 5.902 (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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660626 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.058 local terms energy: -161.520685 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783303 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.004 local terms energy: -171.404205 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.673024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757729 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.004 local terms energy: -154.900086 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.052951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126725 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.002 local terms energy: -150.733614 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -541.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531996 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.894 local terms energy: -139.887380 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -540.527772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928299 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -154.892 Base-Backbone interact. energy: -1.394 local terms energy: -144.050735 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -41.933 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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -518.261631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516390 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -143.729 Base-Backbone interact. energy: 1.593 local terms energy: -131.684255 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -507.007710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.007710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993438 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.600 local terms energy: -125.741914 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -37.856 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -471.227162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703720 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.889 local terms energy: -112.821064 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -453.585243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957218 (E_RNA) where: Base-Base interactions energy: -344.536 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.962 local terms energy: -117.458594 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.579303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869918 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.023 local terms energy: -167.876539 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.262 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: 143 Temperature: 0.950000 Total energy: -608.381806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508486 (E_RNA) where: Base-Base interactions energy: -452.970 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.003 local terms energy: -155.535549 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.654 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -602.083067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515273 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.901147 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -583.228855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313331 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.240 local terms energy: -153.843401 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -535.721710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941169 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -145.816 Base-Backbone interact. energy: 1.718 local terms energy: -150.198084 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -542.536245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450518 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.215 local terms energy: -147.249483 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.914 (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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -520.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.166242 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -151.082 Base-Backbone interact. energy: 4.008 local terms energy: -149.565936 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.085 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -506.560015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.560015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288618 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.810 local terms energy: -129.317802 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -497.683769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328867 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -138.281 Base-Backbone interact. energy: 2.665 local terms energy: -134.698877 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -465.277564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.277564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156146 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -130.236 Base-Backbone interact. energy: 0.608 local terms energy: -124.868601 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -619.811622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.811622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.852055 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.001 local terms energy: -164.897674 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.487351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578461 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.004 local terms energy: -161.372179 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.708316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921592 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.000 local terms energy: -162.310610 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -595.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864001 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.000 local terms energy: -160.350835 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.996 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -536.594568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170277 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.113 local terms energy: -133.586417 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -511.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344762 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.224 local terms energy: -130.114538 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -518.925887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.925887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636969 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -142.043 Base-Backbone interact. energy: 4.401 local terms energy: -136.156966 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.439486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466956 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.546 local terms energy: -126.482376 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -493.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128637 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -126.768 Base-Backbone interact. energy: 1.891 local terms energy: -129.421382 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -470.993560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074873 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.552 local terms energy: -126.111263 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032960 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.279 local terms energy: -168.385846 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -613.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.661693 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.002 local terms energy: -165.640316 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.486012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728303 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.001 local terms energy: -156.337366 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.508742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817905 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.002 local terms energy: -168.416999 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -553.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609583 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -151.485 Base-Backbone interact. energy: 0.656 local terms energy: -153.142467 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -534.566173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136454 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -149.290 Base-Backbone interact. energy: -1.366 local terms energy: -138.805745 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -507.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284606 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.725 local terms energy: -135.380951 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -487.355828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612563 (E_RNA) where: Base-Base interactions energy: -356.006 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.847 local terms energy: -131.759285 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -511.762264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545197 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.013 local terms energy: -135.064875 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -464.946137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568270 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -128.918 Base-Backbone interact. energy: 0.692 local terms energy: -126.015155 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -612.547209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613355 (E_RNA) where: Base-Base interactions energy: -447.339 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -166.152429 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.225800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507525 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.211 local terms energy: -165.077434 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.723087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941580 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.240 local terms energy: -164.807425 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.088 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -597.040456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407554 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.004 local terms energy: -154.634350 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -541.078005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.948849 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -154.420 Base-Backbone interact. energy: 2.384 local terms energy: -137.430616 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -543.479144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778664 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.261 local terms energy: -143.029920 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -39.423 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -524.118367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745634 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -145.131 Base-Backbone interact. energy: -1.522 local terms energy: -129.062865 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.494 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -504.919815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210683 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.069 local terms energy: -143.305568 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -37.332 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -465.443260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.443260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.596193 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.171 local terms energy: -121.149022 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -508.242915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027034 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.758 local terms energy: -127.781255 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -613.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.124866 (E_RNA) where: Base-Base interactions energy: -449.323 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.838415 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.095870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171850 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.007 local terms energy: -171.224356 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.570095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002425 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.001 local terms energy: -157.180604 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.758185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046308 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.013 local terms energy: -153.492713 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -541.817419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080487 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.613 local terms energy: -140.713992 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -542.953008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844934 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.404 local terms energy: -150.823135 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 1.892 (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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -515.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963012 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -133.908 Base-Backbone interact. energy: 1.129 local terms energy: -135.332619 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -522.273493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.101491 (E_RNA) where: Base-Base interactions energy: -387.868 where: short stacking energy: -146.203 Base-Backbone interact. energy: 0.643 local terms energy: -135.876631 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -476.116415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.983034 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.024 local terms energy: -128.646106 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -500.002819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.005691 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -141.577 Base-Backbone interact. energy: 0.045 local terms energy: -123.848787 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -615.174955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.174955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.625317 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -177.272789 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -52.736 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -599.954296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028836 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -163.282907 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -583.980901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054944 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.001 local terms energy: -152.068875 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.350 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -595.762206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944438 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.003 local terms energy: -157.790793 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -544.105749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909380 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -148.490 Base-Backbone interact. energy: 1.839 local terms energy: -156.115253 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -537.675545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.675545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412149 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.872 local terms energy: -150.686284 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -513.320917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027758 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.126 local terms energy: -128.071778 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -484.690689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.690689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959143 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -137.546 Base-Backbone interact. energy: 1.376 local terms energy: -122.879580 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -503.210333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.210333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.231163 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.274 local terms energy: -129.205153 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -462.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746707 (E_RNA) where: Base-Base interactions energy: -336.880 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.203 local terms energy: -129.663841 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -40.820 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.932038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026620 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.002 local terms energy: -162.863233 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257310 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.000 local terms energy: -153.635129 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.969366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034631 (E_RNA) where: Base-Base interactions energy: -453.081 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.003 local terms energy: -148.951040 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -49.043 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: 149 Temperature: 1.050000 Total energy: -590.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511238 (E_RNA) where: Base-Base interactions energy: -435.286 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.315 local terms energy: -154.910613 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -51.017 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -539.974725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322259 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -147.319 Base-Backbone interact. energy: 0.312 local terms energy: -138.860202 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -521.967840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.967840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.089585 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.016 local terms energy: -132.640979 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -526.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859349 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -148.030 Base-Backbone interact. energy: 2.365 local terms energy: -134.415804 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.783 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -499.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821627 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -133.681 Base-Backbone interact. energy: -1.769 local terms energy: -123.816859 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.916 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.533691 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -130.015 Base-Backbone interact. energy: 2.438 local terms energy: -118.074524 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -37.372 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -476.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.875469 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.600 local terms energy: -131.186212 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.383936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537889 (E_RNA) where: Base-Base interactions energy: -454.091 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.002 local terms energy: -157.444732 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.271 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.446809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630298 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.814334 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.637389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025666 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.289 local terms energy: -153.137271 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -594.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156621 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.000 local terms energy: -157.089325 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -538.690103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348679 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -144.279 Base-Backbone interact. energy: -2.298 local terms energy: -143.827978 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -528.776955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147565 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -146.894 Base-Backbone interact. energy: 3.252 local terms energy: -126.096488 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -538.036040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558169 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.007 local terms energy: -147.310491 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -522.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530862 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -147.837 Base-Backbone interact. energy: 0.470 local terms energy: -138.914230 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -38.875 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -497.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.911447 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -136.152 Base-Backbone interact. energy: 1.548 local terms energy: -123.185098 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -471.618988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.279797 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -125.070 Base-Backbone interact. energy: 1.468 local terms energy: -139.203983 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.320715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523439 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.001 local terms energy: -163.001056 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.027570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152367 (E_RNA) where: Base-Base interactions energy: -442.947 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.204369 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.761961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890964 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.008 local terms energy: -154.276346 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.722 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -596.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.652348 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.011 local terms energy: -150.334573 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.602 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -543.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116539 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -156.869 Base-Backbone interact. energy: 4.099 local terms energy: -130.833903 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -540.196511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510883 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -150.909 Base-Backbone interact. energy: 0.152 local terms energy: -133.984676 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -518.945303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168746 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.475 local terms energy: -137.643782 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -509.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708220 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -138.881 Base-Backbone interact. energy: 2.613 local terms energy: -124.976852 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.311915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960292 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -141.565 Base-Backbone interact. energy: -1.206 local terms energy: -120.667732 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.048 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: 151 Temperature: 1.350000 Total energy: -464.347161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489475 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -129.229 Base-Backbone interact. energy: 2.840 local terms energy: -128.914012 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 6.142 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -616.397594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.397594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805271 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.076 local terms energy: -167.301334 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -604.620201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.620201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754154 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.006 local terms energy: -163.156021 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.830 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.764086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826785 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.005 local terms energy: -158.830177 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.336 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -597.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800889 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.000 local terms energy: -158.279691 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -543.388222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904025 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -155.872 Base-Backbone interact. energy: 0.292 local terms energy: -136.050658 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.898 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -557.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.266176 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -146.701 Base-Backbone interact. energy: -1.500 local terms energy: -157.162096 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.346978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.346978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642124 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.361 local terms energy: -134.765171 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -498.339171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352797 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.234 local terms energy: -119.764987 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -505.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526907 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -139.491 Base-Backbone interact. energy: 2.614 local terms energy: -125.723989 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -475.959481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.959481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563961 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -135.998 Base-Backbone interact. energy: 0.816 local terms energy: -119.837059 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.473889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.219989 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.240 local terms energy: -168.193837 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.013 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.852525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157636 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.042 local terms energy: -161.918998 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -595.824554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019109 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -169.102 Base-Backbone interact. energy: 2.022 local terms energy: -148.500550 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -48.509 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -590.488612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810253 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.043 local terms energy: -159.799937 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -543.606212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121086 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.010 local terms energy: -132.956059 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -537.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.009818 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.015 local terms energy: -145.672503 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -524.229402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652539 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -148.675 Base-Backbone interact. energy: -1.124 local terms energy: -128.732446 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -510.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034802 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -145.579 Base-Backbone interact. energy: 2.013 local terms energy: -121.176528 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -38.050 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -474.124747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275505 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.214 local terms energy: -126.673133 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -455.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552706 (E_RNA) where: Base-Base interactions energy: -336.198 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.064 local terms energy: -126.290662 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -617.113339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.113339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.275245 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.005 local terms energy: -170.959676 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.403913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779595 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.000 local terms energy: -164.292775 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.210 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -606.009734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106479 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.007 local terms energy: -168.007010 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -586.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429359 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.004 local terms energy: -157.951027 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -532.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486439 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -145.085 Base-Backbone interact. energy: 0.941 local terms energy: -139.172929 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.080 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -543.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010164 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -154.545 Base-Backbone interact. energy: 0.915 local terms energy: -134.026157 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.488 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -519.299194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542607 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -146.874 Base-Backbone interact. energy: 2.394 local terms energy: -123.896782 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -534.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.310949 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -149.445 Base-Backbone interact. energy: 0.879 local terms energy: -131.593154 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -41.449 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -472.575929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509953 (E_RNA) where: Base-Base interactions energy: -355.187 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.022 local terms energy: -124.301431 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 6.934 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -474.678454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406273 (E_RNA) where: Base-Base interactions energy: -350.211 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.746 local terms energy: -126.449057 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.179627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.179627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.391756 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.681192 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.794332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853230 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.006 local terms energy: -160.793755 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301284 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.002 local terms energy: -158.971521 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.585 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -590.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870877 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.003 local terms energy: -149.773136 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -537.523975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958225 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -144.150 Base-Backbone interact. energy: 3.282 local terms energy: -138.941090 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -544.484510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965501 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.064 local terms energy: -140.341347 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -43.025 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -527.875958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774598 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.328 local terms energy: -137.818376 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -492.393265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.270271 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -140.754 Base-Backbone interact. energy: 0.104 local terms energy: -124.004550 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -521.295074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114758 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -144.945 Base-Backbone interact. energy: 1.018 local terms energy: -132.100705 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -38.327 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -486.848487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280043 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -140.260 Base-Backbone interact. energy: 0.955 local terms energy: -124.795817 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.647 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -606.230533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617592 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.124 local terms energy: -174.292788 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.323532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437405 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.042 local terms energy: -162.598097 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -594.424487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737140 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.245 local terms energy: -164.081440 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.662 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -599.656183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978371 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.000 local terms energy: -164.712876 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -535.918325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.918325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576174 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.019 local terms energy: -147.800131 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.398 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -542.902710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448487 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.179 local terms energy: -134.128601 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -43.791 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -511.100794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443063 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -136.570 Base-Backbone interact. energy: 0.996 local terms energy: -134.892277 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -510.478509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.103180 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.680 local terms energy: -137.269831 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -519.149278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.053419 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -145.722 Base-Backbone interact. energy: 1.632 local terms energy: -135.258386 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -477.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503022 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -126.668 Base-Backbone interact. energy: 0.844 local terms energy: -127.422723 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -37.414 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -612.052196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.178750 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -177.703 Base-Backbone interact. energy: 1.850 local terms energy: -162.108237 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.023 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.457051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759029 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.004 local terms energy: -158.033970 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.686749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140808 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -163.647514 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -600.257688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475396 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.017 local terms energy: -162.812068 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.869 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: 157 Temperature: 1.100000 Total energy: -527.533359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593400 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.133 local terms energy: -144.960687 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -536.055867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436020 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.036 local terms energy: -142.426882 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 1.380 (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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -509.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876010 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -145.857 Base-Backbone interact. energy: 2.322 local terms energy: -136.417125 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.688 (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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -525.926491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548127 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.529 local terms energy: -143.480753 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.423449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321615 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.603 local terms energy: -136.600236 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -470.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803396 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -144.629 Base-Backbone interact. energy: -1.100 local terms energy: -111.720436 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -618.993796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.087094 (E_RNA) where: Base-Base interactions energy: -454.701 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.033 local terms energy: -164.353474 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.103729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.683045 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.576 local terms energy: -163.659424 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.101 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -607.374463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.374463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583166 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.301686 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -591.312841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874053 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.004 local terms energy: -155.198280 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -555.272884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753360 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.138 local terms energy: -145.664617 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -43.231 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -523.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339490 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.078 local terms energy: -128.273650 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -37.924 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -531.486512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199270 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.332 local terms energy: -136.923853 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -500.422335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945322 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -138.893 Base-Backbone interact. energy: 1.547 local terms energy: -124.235488 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -474.681367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.462400 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -123.223 Base-Backbone interact. energy: 0.024 local terms energy: -119.155216 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -30.670 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -485.038039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.794285 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.246 local terms energy: -117.329617 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -612.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.559654 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -168.072339 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -608.251646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.317416 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -170.334 Base-Backbone interact. energy: 0.369 local terms energy: -166.868337 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -601.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.462214 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.041 local terms energy: -154.293265 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -596.342576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731178 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.131823 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -545.847176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452078 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.023 local terms energy: -140.214469 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -527.666562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.666562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.063764 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -144.493 Base-Backbone interact. energy: 0.592 local terms energy: -150.367244 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -528.362793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004308 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -149.270 Base-Backbone interact. energy: 0.364 local terms energy: -133.239310 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -513.871643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056343 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.153 local terms energy: -142.086516 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -38.091 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -461.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.872371 (E_RNA) where: Base-Base interactions energy: -355.338 where: short stacking energy: -131.634 Base-Backbone interact. energy: 3.795 local terms energy: -115.329097 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 5.408 (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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -459.706080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.706080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.166871 (E_RNA) where: Base-Base interactions energy: -347.706 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.384 local terms energy: -112.076609 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899679 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.574 local terms energy: -166.674028 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.961928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028186 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.000 local terms energy: -167.209694 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.728337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895877 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.002 local terms energy: -167.987913 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782104 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.127 local terms energy: -159.321234 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -560.446185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500790 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.003 local terms energy: -141.544717 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.782 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -523.599496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.599496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495461 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.508 local terms energy: -143.654969 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -526.863260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163061 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -151.468 Base-Backbone interact. energy: 1.280 local terms energy: -139.390291 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -487.836496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654269 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.675 local terms energy: -134.485168 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -486.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.585865 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -130.892 Base-Backbone interact. energy: 1.165 local terms energy: -126.229866 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -40.914 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -451.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.492418 (E_RNA) where: Base-Base interactions energy: -340.593 where: short stacking energy: -109.467 Base-Backbone interact. energy: 1.161 local terms energy: -113.060368 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -622.779728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.779728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.922125 (E_RNA) where: Base-Base interactions energy: -455.485 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.001 local terms energy: -167.436479 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.381 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.856142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114785 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.725916 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -602.535514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777652 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.590 local terms energy: -161.219567 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451711 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.007 local terms energy: -161.584902 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -587.098960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334080 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.006 local terms energy: -159.652289 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -513.158212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.158212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333527 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.021 local terms energy: -128.661272 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -535.337898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.543402 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -146.274 Base-Backbone interact. energy: 0.021 local terms energy: -137.613665 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -481.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.716254 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.636 local terms energy: -115.092895 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -498.096229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908593 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -140.776 Base-Backbone interact. energy: 3.073 local terms energy: -124.749911 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -449.284598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.385948 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.184 local terms energy: -103.696717 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -610.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882123 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.002 local terms energy: -164.754247 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -614.763826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.763826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846148 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.124 local terms energy: -168.907013 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.545 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -599.630740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704866 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.002 local terms energy: -160.187638 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.245 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -599.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796414 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.007 local terms energy: -168.222057 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.853 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.315887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514550 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.004 local terms energy: -148.907490 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.199 (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: 162 Temperature: 1.150000 Total energy: -520.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.353960 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -150.928 Base-Backbone interact. energy: 3.090 local terms energy: -138.389666 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -511.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041001 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -149.722 Base-Backbone interact. energy: 1.955 local terms energy: -109.279252 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -514.116446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.116446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836748 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -150.035 Base-Backbone interact. energy: 1.097 local terms energy: -121.682154 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -494.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.086511 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -139.577 Base-Backbone interact. energy: 2.847 local terms energy: -124.722625 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -37.756 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -440.730758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.730758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.821166 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -127.438 Base-Backbone interact. energy: 2.074 local terms energy: -111.661274 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 5.090 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.961180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270575 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.002 local terms energy: -152.222651 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -609.637106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205516 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.002 local terms energy: -171.693521 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -598.546915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898126 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.000 local terms energy: -161.623681 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.713592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216328 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.011 local terms energy: -158.792795 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -581.888314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228594 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.132 local terms energy: -151.262160 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -516.454945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.454945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657215 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.059 local terms energy: -134.346167 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -485.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.502568 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -126.726 Base-Backbone interact. energy: -0.081 local terms energy: -132.097369 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -517.745623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.174212 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -150.376 Base-Backbone interact. energy: 6.203 local terms energy: -127.874325 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -483.350900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143179 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.265 local terms energy: -126.539671 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -421.902793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.902793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.135158 (E_RNA) where: Base-Base interactions energy: -321.110 where: short stacking energy: -108.870 Base-Backbone interact. energy: 6.781 local terms energy: -111.805550 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -621.051559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.051559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214872 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.001 local terms energy: -167.900880 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.873 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: 164 Temperature: 0.950000 Total energy: -607.017861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183960 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.008 local terms energy: -165.169591 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -598.837260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472698 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.005 local terms energy: -161.142312 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -588.613618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759814 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.253989 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.311246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442839 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -176.830 Base-Backbone interact. energy: 0.221 local terms energy: -143.402112 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -530.468323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.468323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.154444 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -142.443 Base-Backbone interact. energy: 2.055 local terms energy: -143.792959 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -516.798116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219546 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.171 local terms energy: -125.423805 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -33.826 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -501.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.918997 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -135.119 Base-Backbone interact. energy: -1.743 local terms energy: -138.398399 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -480.337479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.495190 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -134.591 Base-Backbone interact. energy: 1.393 local terms energy: -123.317210 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -412.028098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457273 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -118.225 Base-Backbone interact. energy: 1.056 local terms energy: -102.780321 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -615.434011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.587108 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -177.236 Base-Backbone interact. energy: -0.000 local terms energy: -166.465492 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.613 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: 165 Temperature: 0.950000 Total energy: -602.338139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396140 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -160.861758 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.188 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -582.285653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534808 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.002 local terms energy: -149.908791 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339602 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.002 local terms energy: -157.255016 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -583.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997658 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.123 local terms energy: -151.159721 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.689 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790319 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.277 local terms energy: -142.746867 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.543626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321524 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.524 local terms energy: -140.750950 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -476.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703236 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.213 local terms energy: -135.202898 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -511.096168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.096168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317996 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -137.488 Base-Backbone interact. energy: 0.185 local terms energy: -132.770491 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -38.992 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -425.740286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.740286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688360 (E_RNA) where: Base-Base interactions energy: -324.480 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.301 local terms energy: -104.699445 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.033624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.033624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.319120 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.016 local terms energy: -164.796364 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -53.681 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -604.440976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083866 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.002 local terms energy: -159.485608 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.589 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925798 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.122 local terms energy: -161.860313 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.461 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.204195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263996 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.002 local terms energy: -148.285865 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -49.209 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.763251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375913 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.002 local terms energy: -153.101280 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -549.533046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849697 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -149.487 Base-Backbone interact. energy: 1.001 local terms energy: -140.182886 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -520.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194062 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.254 local terms energy: -141.187523 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -452.883980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.883980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.862559 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.972 local terms energy: -99.254773 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -431.969837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.969837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.996855 (E_RNA) where: Base-Base interactions energy: -313.468 where: short stacking energy: -111.229 Base-Backbone interact. energy: 0.223 local terms energy: -124.751856 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -500.107638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.341611 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.258 local terms energy: -123.890104 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.901148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.901148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225562 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.007 local terms energy: -168.698093 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.254872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295107 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.403 local terms energy: -166.676113 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.966 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -591.078762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340127 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -155.289853 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -586.022787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177486 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.002 local terms energy: -155.936425 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -583.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888561 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.002 local terms energy: -155.780702 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.419 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -540.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196425 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -154.274 Base-Backbone interact. energy: 2.168 local terms energy: -148.357302 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.071 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -522.682765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285427 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -145.967 Base-Backbone interact. energy: 6.722 local terms energy: -139.065124 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.097 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -473.265846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.265846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.289431 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.861 local terms energy: -109.766882 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -438.404170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.404170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.014043 (E_RNA) where: Base-Base interactions energy: -321.094 where: short stacking energy: -115.003 Base-Backbone interact. energy: 2.372 local terms energy: -122.292146 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -478.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.564239 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.165 local terms energy: -122.936670 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.188211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.188211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287537 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.156 local terms energy: -168.727718 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -610.786757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.786757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096553 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.006 local terms energy: -164.010206 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -53.119 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -601.554182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661018 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.124 local terms energy: -161.212701 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317332 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.298 local terms energy: -161.871941 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.351 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -588.186179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268054 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.003 local terms energy: -156.897958 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.082 (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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -533.394683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.394683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564422 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -147.621 Base-Backbone interact. energy: 1.552 local terms energy: -141.767815 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -526.792760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.958084 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.138 local terms energy: -137.808212 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -38.175 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: 168 Temperature: 1.250000 Total energy: -494.472128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.472128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880578 (E_RNA) where: Base-Base interactions energy: -370.421 where: short stacking energy: -135.469 Base-Backbone interact. energy: 0.353 local terms energy: -125.812798 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -481.430192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080842 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -132.538 Base-Backbone interact. energy: 0.655 local terms energy: -122.522800 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 4.651 (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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -416.388395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.388395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751392 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -108.844 Base-Backbone interact. energy: 2.970 local terms energy: -95.242145 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -613.446574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.446574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667807 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.014 local terms energy: -170.811709 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -52.389 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -614.100047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.486816 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.157 local terms energy: -170.817972 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.750 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -591.713138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870551 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.003 local terms energy: -159.156787 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -592.805792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050239 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.312 local terms energy: -149.018671 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -576.755805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906919 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -145.040660 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -528.499273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.499273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128292 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.005 local terms energy: -141.110185 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -521.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020365 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -146.928 Base-Backbone interact. energy: 2.183 local terms energy: -129.177108 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -483.457668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.457668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.212177 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -129.371 Base-Backbone interact. energy: 0.888 local terms energy: -120.407866 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -478.346887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.346887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183778 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -135.658 Base-Backbone interact. energy: -1.374 local terms energy: -101.220418 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -436.377075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.985757 (E_RNA) where: Base-Base interactions energy: -327.759 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.466 local terms energy: -116.759957 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -28.613 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.613219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.613219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.951647 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.197 local terms energy: -166.979251 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -51.391 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: 170 Temperature: 0.950000 Total energy: -612.397132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521983 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.799569 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -597.813508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992031 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.001 local terms energy: -155.784171 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.051825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441405 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -154.217428 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.681154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882568 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.007 local terms energy: -149.285773 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -523.421782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076250 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -142.523 Base-Backbone interact. energy: 0.587 local terms energy: -136.691743 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -523.291104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.540460 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.474 local terms energy: -143.861384 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.952 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -492.787410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972461 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.426 local terms energy: -123.949550 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -35.664 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -479.099273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.099273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.166313 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -137.645 Base-Backbone interact. energy: 1.732 local terms energy: -122.093022 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -386.597962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.597962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948134 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.941 local terms energy: -100.260859 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.597781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686805 (E_RNA) where: Base-Base interactions energy: -447.998 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.005 local terms energy: -159.683681 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802586 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.682664 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.425781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696687 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.002 local terms energy: -157.900652 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -596.310159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410376 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.003 local terms energy: -156.221091 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.022 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.375046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499181 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.825994 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -540.511281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383857 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -141.835 Base-Backbone interact. energy: -1.446 local terms energy: -151.729794 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -511.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.023780 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.046 local terms energy: -122.877010 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -482.252107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.848780 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -135.250 Base-Backbone interact. energy: 1.954 local terms energy: -126.563957 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -37.685 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -502.190834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686527 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -147.924 Base-Backbone interact. energy: 2.733 local terms energy: -121.648307 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -387.739729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.739729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.043895 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -107.238 Base-Backbone interact. energy: 6.441 local terms energy: -103.855446 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.641585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910123 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.000 local terms energy: -170.343754 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770734 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.004 local terms energy: -157.406663 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.858 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -600.551925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018196 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.021 local terms energy: -163.232384 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -591.302886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957333 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.159 local terms energy: -156.127490 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -578.567746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772681 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.125 local terms energy: -151.044692 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -529.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212586 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.074 local terms energy: -139.950888 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.979 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -528.966928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970324 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.700 local terms energy: -131.823838 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -509.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.149393 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -147.449 Base-Backbone interact. energy: 1.238 local terms energy: -128.697598 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -506.807768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484932 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.277 local terms energy: -133.809421 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -403.520964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.520964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829497 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -110.907 Base-Backbone interact. energy: 8.180 local terms energy: -101.964734 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -614.941238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.941238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.116498 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.000 local terms energy: -176.606271 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -605.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236429 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.001 local terms energy: -167.178578 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.607680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761607 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.014 local terms energy: -159.276763 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.324654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576058 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.028 local terms energy: -144.966077 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -49.932 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -576.550314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973008 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.002 local terms energy: -160.255210 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -518.305407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.347676 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.851 local terms energy: -129.425965 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -515.674740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965246 (E_RNA) where: Base-Base interactions energy: -379.534 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.857 local terms energy: -139.574372 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.733 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -512.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476944 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.598 local terms energy: -144.084673 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -509.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448751 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.057 local terms energy: -126.047085 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -386.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691148 (E_RNA) where: Base-Base interactions energy: -290.648 where: short stacking energy: -106.172 Base-Backbone interact. energy: -1.153 local terms energy: -97.890390 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.810115 (E_RNA) where: Base-Base interactions energy: -445.697 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.083 local terms energy: -167.029878 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -50.079 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -605.496589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750622 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.003 local terms energy: -169.446110 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.682 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.723481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072054 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.060 local terms energy: -162.419655 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.421 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -605.275027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590898 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.002 local terms energy: -162.536569 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.925 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.276045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568551 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.045 local terms energy: -146.751577 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.702 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.340373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153673 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -140.581 Base-Backbone interact. energy: -2.208 local terms energy: -132.507721 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -34.338 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -530.637670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621842 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -146.406 Base-Backbone interact. energy: 0.220 local terms energy: -144.711497 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -520.316188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178552 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -140.722 Base-Backbone interact. energy: -1.236 local terms energy: -137.822322 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.039 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -501.178551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.499589 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.088 local terms energy: -124.063370 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -35.871 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -400.974390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.974390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766368 (E_RNA) where: Base-Base interactions energy: -296.300 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.549 local terms energy: -109.917299 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 5.792 (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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.999533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.094258 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.001 local terms energy: -171.801857 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -597.025158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088024 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.005 local terms energy: -160.182995 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.270 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: 175 Temperature: 1.000000 Total energy: -606.880412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054909 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.003 local terms energy: -168.220435 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -599.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220707 (E_RNA) where: Base-Base interactions energy: -449.031 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.012 local terms energy: -150.177907 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.980 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -569.504066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763310 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.003 local terms energy: -143.600331 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -533.852988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135444 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.450 local terms energy: -125.934162 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.600 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -524.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834892 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.425 local terms energy: -124.956697 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -38.843 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -509.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.250414 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -138.903 Base-Backbone interact. energy: 0.250 local terms energy: -124.908217 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -500.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474234 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -144.299 Base-Backbone interact. energy: 4.548 local terms energy: -124.559939 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -393.285326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.205922 (E_RNA) where: Base-Base interactions energy: -295.299 where: short stacking energy: -97.984 Base-Backbone interact. energy: 3.848 local terms energy: -108.755111 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -618.270709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.270709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.489928 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.001 local terms energy: -170.854238 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.571 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.438044 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.005 local terms energy: -166.090648 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402572 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.002 local terms energy: -157.038908 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -593.572633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929707 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.002 local terms energy: -156.130082 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -579.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456159 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.177 local terms energy: -158.541877 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -530.654249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943298 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -154.866 Base-Backbone interact. energy: 5.735 local terms energy: -136.417462 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.737219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.026776 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.921 local terms energy: -132.725296 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.682 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -527.933386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673014 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.686 local terms energy: -138.542748 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -510.173905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576815 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -137.479 Base-Backbone interact. energy: -1.390 local terms energy: -134.514613 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -36.660 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -400.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.680245 (E_RNA) where: Base-Base interactions energy: -293.450 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.261 local terms energy: -111.968721 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.255948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414913 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.010 local terms energy: -158.794524 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.611 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.379764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802497 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.003 local terms energy: -162.401378 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.816043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027590 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.043 local terms energy: -158.168177 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -580.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121093 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -168.318 Base-Backbone interact. energy: 0.369 local terms energy: -146.916124 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -588.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520753 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.000 local terms energy: -159.189721 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -49.972 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -539.692249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015949 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.308 local terms energy: -139.199508 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -517.825818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516458 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -143.832 Base-Backbone interact. energy: 1.732 local terms energy: -137.279511 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -36.771 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -508.369276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110235 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -141.108 Base-Backbone interact. energy: -1.104 local terms energy: -130.697567 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -513.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239711 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -144.869 Base-Backbone interact. energy: -1.492 local terms energy: -127.775748 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -402.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.258772 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -105.323 Base-Backbone interact. energy: 0.349 local terms energy: -102.037257 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357988 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.007 local terms energy: -156.914804 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -51.018 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379797 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.045 local terms energy: -158.649920 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -609.273712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471028 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.042 local terms energy: -163.250266 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -588.312109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416952 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.003 local terms energy: -153.059896 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.606988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795033 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.522704 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -537.071524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215286 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.465 local terms energy: -136.788435 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -517.901502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990883 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.797 local terms energy: -144.755295 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -503.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242474 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -141.195 Base-Backbone interact. energy: 0.432 local terms energy: -128.304085 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -509.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881274 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -151.898 Base-Backbone interact. energy: -1.100 local terms energy: -117.606610 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -404.315433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.315433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.992646 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -106.771 Base-Backbone interact. energy: 2.933 local terms energy: -104.694627 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.556344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705838 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.002 local terms energy: -160.453924 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005176 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.042 local terms energy: -160.329484 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -606.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443031 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.045 local terms energy: -165.893028 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -47.906 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -604.311364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725841 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.669468 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -584.687074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075385 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.156 local terms energy: -143.573592 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -527.606086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113585 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -143.290 Base-Backbone interact. energy: 0.511 local terms energy: -143.624232 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -536.222986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348614 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -151.407 Base-Backbone interact. energy: 0.913 local terms energy: -141.348495 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -522.325409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315570 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.272 local terms energy: -124.538676 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -523.713541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526784 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.354 local terms energy: -137.258404 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -41.730 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -385.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.453989 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -109.609 Base-Backbone interact. energy: 0.935 local terms energy: -109.361306 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 11.336 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.417102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.417102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557620 (E_RNA) where: Base-Base interactions energy: -443.530 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.002 local terms energy: -165.367072 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -608.455178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609831 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.007 local terms energy: -161.921785 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138182 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.644536 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.968613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188491 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.003 local terms energy: -152.194214 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.413 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -585.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761560 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.009 local terms energy: -157.836608 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -533.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408513 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -141.986 Base-Backbone interact. energy: 3.133 local terms energy: -138.021018 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -38.814 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -532.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822179 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.194 local terms energy: -145.154966 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -518.465201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.465201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.979619 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -142.478 Base-Backbone interact. energy: 0.992 local terms energy: -141.941218 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.033 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -510.590054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281191 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.392 local terms energy: -125.441285 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -408.483221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.483221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050389 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -110.021 Base-Backbone interact. energy: 3.457 local terms energy: -104.489930 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 2.567 (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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.225418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420478 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.133 local terms energy: -161.475898 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.171 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: 181 Temperature: 0.950000 Total energy: -599.069186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342427 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.156 local terms energy: -166.681564 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -600.311183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685165 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.630 local terms energy: -168.018621 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731559 (E_RNA) where: Base-Base interactions energy: -436.027 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.157 local terms energy: -161.547399 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -579.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145813 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.239 local terms energy: -152.822987 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.811 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.703987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.703987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621918 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.568 local terms energy: -142.502934 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -43.878 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -524.173269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593228 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -141.214 Base-Backbone interact. energy: 5.668 local terms energy: -144.276255 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -39.696 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -523.417707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970500 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -143.329 Base-Backbone interact. energy: 0.459 local terms energy: -139.403247 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -42.279 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -502.895318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647284 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.685 local terms energy: -134.547302 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -40.022 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -414.560788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.560788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.091805 (E_RNA) where: Base-Base interactions energy: -311.953 where: short stacking energy: -115.945 Base-Backbone interact. energy: 0.677 local terms energy: -109.816583 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.677003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.677003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779611 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.002 local terms energy: -169.367173 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.337853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475359 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.045 local terms energy: -159.250161 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -605.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531680 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.002 local terms energy: -160.927824 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.874892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277175 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.592 local terms energy: -158.347311 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -539.111408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.111408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.663050 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -150.634 Base-Backbone interact. energy: 0.277 local terms energy: -133.414143 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -588.256411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520372 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.004 local terms energy: -155.490793 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -49.730 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -522.759188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.759188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286837 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.261 local terms energy: -126.412766 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -523.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.959668 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.333 local terms energy: -132.566431 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -503.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774187 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.615 local terms energy: -132.379488 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -413.387779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.387779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105217 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.499 local terms energy: -110.592892 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -618.851898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.851898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962740 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.156 local terms energy: -165.205963 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.334 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: 183 Temperature: 0.950000 Total energy: -599.737657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874311 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.002 local terms energy: -162.039997 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.192 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.111459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281459 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.004 local terms energy: -159.692406 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.308473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712416 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.158 local terms energy: -156.604231 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -550.867802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203670 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.112 local terms energy: -150.323671 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.669635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284322 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.314 local terms energy: -156.606334 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -526.674088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992457 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -149.850 Base-Backbone interact. energy: 1.410 local terms energy: -138.649475 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -42.065 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -497.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.140915 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.217 local terms energy: -125.580997 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -518.355448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.355448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684336 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.827 local terms energy: -128.976639 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.034 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -429.010806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.010806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.449794 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -112.342 Base-Backbone interact. energy: 3.211 local terms energy: -125.052882 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.226228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416576 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -170.732 Base-Backbone interact. energy: 0.303 local terms energy: -159.975676 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -612.896244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062323 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.003 local terms energy: -166.350792 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089467 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.001 local terms energy: -155.228314 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.130 (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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.670889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896422 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.005 local terms energy: -141.117190 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -593.206212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313046 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.047 local terms energy: -156.440330 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -548.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457096 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -150.113 Base-Backbone interact. energy: 0.959 local terms energy: -149.565161 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -43.043 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.479489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323631 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.371 local terms energy: -139.552091 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -516.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237536 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.864 local terms energy: -127.098411 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -41.546 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -419.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329805 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -111.327 Base-Backbone interact. energy: 2.095 local terms energy: -117.592040 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -504.751069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955828 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.438 local terms energy: -122.284116 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.346251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.346251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815916 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.202 local terms energy: -172.861194 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -598.948694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158969 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.554075 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -604.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936465 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.003 local terms energy: -165.654060 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.706 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302324 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.239 local terms energy: -155.574767 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -587.388508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854124 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.002 local terms energy: -158.901091 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -534.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249092 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.989 local terms energy: -134.379550 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -531.420781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.420781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648859 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -140.923 Base-Backbone interact. energy: 0.460 local terms energy: -135.753731 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.618 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -511.402462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021372 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -148.203 Base-Backbone interact. energy: 0.791 local terms energy: -123.924681 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -429.083738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.083738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.590947 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -113.680 Base-Backbone interact. energy: 1.949 local terms energy: -107.923064 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -481.305137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.305137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563505 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -126.906 Base-Backbone interact. energy: 0.249 local terms energy: -124.523382 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.683 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -602.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625183 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.125 local terms energy: -164.291280 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -597.345891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428122 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -171.058 Base-Backbone interact. energy: 0.232 local terms energy: -158.335434 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -51.088 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -595.565161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777415 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.292 local terms energy: -150.935958 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -584.216338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458480 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.003 local terms energy: -153.182470 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.758595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.758595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171490 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.005 local terms energy: -155.543249 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -529.821487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102639 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -149.409 Base-Backbone interact. energy: 1.450 local terms energy: -142.794444 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -519.012585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435407 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.924 local terms energy: -131.875247 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -519.073671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478059 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -140.175 Base-Backbone interact. energy: 0.315 local terms energy: -141.898650 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.437 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -501.888028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.888028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.232448 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.511 local terms energy: -135.254806 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.907 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -427.209197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669498 (E_RNA) where: Base-Base interactions energy: -323.346 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.611 local terms energy: -106.712496 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541323 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.044 local terms energy: -162.112922 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.978 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.287102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345760 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -153.820734 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379637 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.002 local terms energy: -159.186483 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.724404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052817 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.007 local terms energy: -156.666791 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -588.826846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143634 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.000 local terms energy: -158.411462 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.123 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -524.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856922 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.508 local terms energy: -141.764137 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -520.717039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.039363 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.195 local terms energy: -137.841980 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -34.260 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -533.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097946 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.055 local terms energy: -132.074221 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.099 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -474.389311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978263 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.256 local terms energy: -111.671661 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -37.173 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -429.952216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.952216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038399 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -106.316 Base-Backbone interact. energy: 1.428 local terms energy: -112.432515 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.172745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312998 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.167 local terms energy: -167.113599 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -52.433 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -593.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291902 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.104427 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -601.461513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709857 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.413 local terms energy: -154.415113 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -596.376991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244477 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.001 local terms energy: -163.625990 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -578.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265385 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.063342 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -519.965656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017269 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -143.476 Base-Backbone interact. energy: 1.355 local terms energy: -145.060353 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233622 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -153.390 Base-Backbone interact. energy: 6.571 local terms energy: -140.721917 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -41.364 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -496.944761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.759861 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.142 local terms energy: -135.489882 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -421.819581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.819581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.836153 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -113.206 Base-Backbone interact. energy: 0.297 local terms energy: -118.417411 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -495.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.992424 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.279 local terms energy: -119.221536 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -8.664 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -611.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.752571 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -168.780402 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.184 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: 189 Temperature: 0.950000 Total energy: -613.829216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.829216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.893547 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.044 local terms energy: -166.493648 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -590.209204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328846 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.000 local terms energy: -156.471185 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.485 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: 189 Temperature: 1.050000 Total energy: -584.141891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351819 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.007 local terms energy: -151.761767 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.622930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921454 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.157 local terms energy: -147.994943 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -542.216027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.216027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698735 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -147.142 Base-Backbone interact. energy: 1.865 local terms energy: -140.500839 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -42.388 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -526.223445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.223445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298988 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.971 local terms energy: -138.022962 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -520.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.658144 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.185 local terms energy: -134.975052 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -408.938059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.938059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.951316 (E_RNA) where: Base-Base interactions energy: -288.793 where: short stacking energy: -109.482 Base-Backbone interact. energy: 0.154 local terms energy: -125.312289 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -499.745643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.223742 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -137.264 Base-Backbone interact. energy: 1.537 local terms energy: -117.248089 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -609.519054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789658 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.034 local terms energy: -163.418349 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -611.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214349 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.000 local terms energy: -169.541656 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -600.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559445 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.003 local terms energy: -150.779020 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.458 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -571.448722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794328 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.005 local terms energy: -142.613290 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -579.469639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636117 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.849954 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -549.680581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.095585 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -157.348 Base-Backbone interact. energy: 2.423 local terms energy: -140.889161 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -522.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640715 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.513 local terms energy: -125.679412 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -500.373821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.373821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726874 (E_RNA) where: Base-Base interactions energy: -379.834 where: short stacking energy: -140.603 Base-Backbone interact. energy: 0.233 local terms energy: -122.125952 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -36.317 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -507.304608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.304608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695447 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.306 local terms energy: -133.812390 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.794 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -420.667901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.667901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.020975 (E_RNA) where: Base-Base interactions energy: -313.708 where: short stacking energy: -113.779 Base-Backbone interact. energy: 0.247 local terms energy: -111.559577 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 4.353 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.046920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130050 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.109 local terms energy: -161.791803 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.238 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.780849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138779 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.047 local terms energy: -158.435180 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.499 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -606.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416696 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -167.684190 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -596.093518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223479 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.061914 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.130 (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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -569.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649806 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.415 local terms energy: -145.666301 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -546.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667180 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -149.759 Base-Backbone interact. energy: 1.275 local terms energy: -147.372886 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -526.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989481 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.442 local terms energy: -138.367081 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -521.392605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339098 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -146.066 Base-Backbone interact. energy: 0.507 local terms energy: -127.962125 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.689 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -478.987180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.296491 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -140.748 Base-Backbone interact. energy: 1.615 local terms energy: -112.721755 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -421.957021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.957021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.330399 (E_RNA) where: Base-Base interactions energy: -318.571 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.803 local terms energy: -106.957038 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.348414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462385 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.000 local terms energy: -167.286963 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.114 (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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -606.070207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268511 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.253 local terms energy: -166.775756 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.975 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -598.570916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843314 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.003 local terms energy: -156.556549 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -589.522923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931704 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.487 local terms energy: -159.919023 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.042 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427126 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.000 local terms energy: -155.851702 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -549.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525933 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -153.373 Base-Backbone interact. energy: 1.983 local terms energy: -137.435318 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.329 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -534.222679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641525 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -145.791 Base-Backbone interact. energy: 0.472 local terms energy: -138.030480 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -522.966310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135353 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.782 local terms energy: -125.087517 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -503.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673578 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -142.187 Base-Backbone interact. energy: 3.048 local terms energy: -122.005000 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -35.727 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -407.646554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.139123 (E_RNA) where: Base-Base interactions energy: -299.120 where: short stacking energy: -113.936 Base-Backbone interact. energy: 0.233 local terms energy: -116.252608 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 7.493 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -612.415834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.415834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487026 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -177.829 Base-Backbone interact. energy: -0.015 local terms energy: -156.936983 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.486819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709310 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.002 local terms energy: -168.475477 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.537 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -597.277326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485610 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.002 local terms energy: -155.233711 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.760940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060164 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -159.774267 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -585.123500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436307 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.280 local terms energy: -148.612696 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -531.725712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015663 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.064 local terms energy: -140.309765 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -530.280024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.792852 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.235 local terms energy: -146.915488 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.737 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -513.615851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922488 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -144.331 Base-Backbone interact. energy: 1.464 local terms energy: -127.125034 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -508.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.524170 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.563 local terms energy: -130.967266 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.008 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -404.069963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.069963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.641635 (E_RNA) where: Base-Base interactions energy: -313.125 where: short stacking energy: -103.319 Base-Backbone interact. energy: 0.057 local terms energy: -96.572998 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103271 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.011 local terms energy: -168.099355 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -611.759603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.759603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019459 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.365628 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -603.723380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.723380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780285 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.003 local terms energy: -152.834541 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.825648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087351 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.282 local terms energy: -155.916765 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.431 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: 194 Temperature: 1.100000 Total energy: -580.724459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103774 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.085 local terms energy: -150.710458 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.598 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -547.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031865 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -155.088 Base-Backbone interact. energy: 1.174 local terms energy: -144.861213 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -42.125 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -527.676708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.030179 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.915 local terms energy: -144.660947 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131495 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -141.792 Base-Backbone interact. energy: -1.592 local terms energy: -136.315581 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -41.902 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -510.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673337 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.368 local terms energy: -126.885456 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -409.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.810505 (E_RNA) where: Base-Base interactions energy: -308.952 where: short stacking energy: -111.227 Base-Backbone interact. energy: 0.579 local terms energy: -108.437400 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.484954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.484954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.872520 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.001 local terms energy: -166.157886 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.262 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -617.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.367312 (E_RNA) where: Base-Base interactions energy: -452.385 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.001 local terms energy: -165.252580 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.113199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288911 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.002 local terms energy: -163.746105 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.988 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -583.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991528 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.003 local terms energy: -160.974342 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.687 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -586.883147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198515 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.007 local terms energy: -153.747543 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -552.605675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786890 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -151.016 Base-Backbone interact. energy: 2.708 local terms energy: -152.464153 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -519.901432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661096 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.825 local terms energy: -142.365627 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -516.205899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863667 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -144.529 Base-Backbone interact. energy: 1.096 local terms energy: -126.045950 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.242 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -501.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.403972 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -136.848 Base-Backbone interact. energy: 0.364 local terms energy: -129.744997 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -393.475690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.475690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.696750 (E_RNA) where: Base-Base interactions energy: -297.810 where: short stacking energy: -106.909 Base-Backbone interact. energy: 4.326 local terms energy: -108.212717 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -618.359444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.359444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.435926 (E_RNA) where: Base-Base interactions energy: -451.244 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.005 local terms energy: -167.187608 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.994143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121967 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -163.379528 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -597.983408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499532 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.211 local terms energy: -168.103410 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.218553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640654 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.002 local terms energy: -154.968030 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.120 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -594.609130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067593 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.007 local terms energy: -165.141999 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.467875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795828 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -155.735 Base-Backbone interact. energy: 1.258 local terms energy: -144.201356 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -43.161 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -518.382041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041767 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -142.730 Base-Backbone interact. energy: 0.093 local terms energy: -128.498722 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -39.524 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -523.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271874 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -150.203 Base-Backbone interact. energy: 2.416 local terms energy: -145.781650 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -478.945739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037893 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.856 local terms energy: -113.512392 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -365.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557935 (E_RNA) where: Base-Base interactions energy: -264.018 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.869 local terms energy: -117.670161 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 16.790 (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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709841 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.044 local terms energy: -161.506312 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -610.435687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714157 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.000 local terms energy: -160.779091 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -616.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.310289 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.000 local terms energy: -170.606816 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -600.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031900 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.044 local terms energy: -152.005370 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.396 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -590.658222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966776 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.122 local terms energy: -153.576949 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -526.909062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682421 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.573 local terms energy: -142.343943 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.752 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -543.479535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710261 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -154.357 Base-Backbone interact. energy: 2.884 local terms energy: -134.917301 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -42.671 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -515.068202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.068202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269055 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.460 local terms energy: -127.345090 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -478.691985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.691985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250505 (E_RNA) where: Base-Base interactions energy: -359.271 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.078 local terms energy: -119.902033 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -33.147 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -345.626411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427638 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -100.081 Base-Backbone interact. energy: -1.961 local terms energy: -108.639225 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 10.801 (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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.299182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.299182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.394939 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.003 local terms energy: -167.173701 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -602.649305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841939 (E_RNA) where: Base-Base interactions energy: -444.596 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.163 local terms energy: -158.082740 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.492 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017810 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.033 local terms energy: -159.049235 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -584.610623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799637 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.180493 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -536.840446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870086 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -153.209 Base-Backbone interact. energy: 0.534 local terms energy: -143.000300 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -40.281 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -577.655859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795185 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.018 local terms energy: -159.015718 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.149 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -526.018792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.018792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914223 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -149.239 Base-Backbone interact. energy: 1.285 local terms energy: -132.795558 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -508.354550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301680 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.226 local terms energy: -132.637519 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642377 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -139.073 Base-Backbone interact. energy: 1.262 local terms energy: -129.014254 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.693 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -369.751690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129458 (E_RNA) where: Base-Base interactions energy: -273.788 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.710 local terms energy: -107.632073 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 12.378 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.340238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620548 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.041 local terms energy: -167.171747 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.699158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207741 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.004 local terms energy: -164.719914 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.697 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.324907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516617 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -157.734633 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.274 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.077576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437643 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.037 local terms energy: -160.139016 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -539.266659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558416 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -143.577 Base-Backbone interact. energy: -1.599 local terms energy: -145.526081 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.916 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -545.584556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990731 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.232 local terms energy: -143.367105 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -544.261396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606528 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.071 local terms energy: -134.136685 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -45.553 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -518.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083105 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -136.918 Base-Backbone interact. energy: 0.021 local terms energy: -138.914933 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -505.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.299385 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.069 local terms energy: -129.859028 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -364.711756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.896583 (E_RNA) where: Base-Base interactions energy: -280.553 where: short stacking energy: -106.388 Base-Backbone interact. energy: 1.792 local terms energy: -110.135695 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 24.185 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -618.778287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.778287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.015784 (E_RNA) where: Base-Base interactions energy: -452.346 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.001 local terms energy: -166.668768 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.419 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -596.630360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870086 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -167.531381 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -597.373963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690018 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.389078 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -590.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660382 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.016 local terms energy: -155.717914 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -545.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291816 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -153.814 Base-Backbone interact. energy: 0.498 local terms energy: -137.549970 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -526.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989344 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -139.329 Base-Backbone interact. energy: -1.084 local terms energy: -147.008410 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -556.621143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107305 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.003 local terms energy: -147.030818 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -531.671259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462626 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -147.368 Base-Backbone interact. energy: 1.125 local terms energy: -135.298153 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.841 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -509.962488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788683 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.322 local terms energy: -134.377746 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -367.598815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.312262 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.229 local terms energy: -103.897493 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 13.713 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522309 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.003 local terms energy: -164.471896 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -604.300208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429906 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.046 local terms energy: -158.379792 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091931 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.171 local terms energy: -158.037272 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -592.632231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025514 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.006 local terms energy: -165.284544 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.388 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: 201 Temperature: 1.100000 Total energy: -546.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058341 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.131 local terms energy: -145.102888 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -574.715869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056628 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.008 local terms energy: -151.852528 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -531.453615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150103 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.551 local terms energy: -134.206355 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -528.726146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.230455 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.092 local terms energy: -141.326977 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.443 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -472.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.265721 (E_RNA) where: Base-Base interactions energy: -351.466 where: short stacking energy: -130.679 Base-Backbone interact. energy: -0.364 local terms energy: -128.315239 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -371.527491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667584 (E_RNA) where: Base-Base interactions energy: -280.870 where: short stacking energy: -111.398 Base-Backbone interact. energy: -1.090 local terms energy: -97.706964 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405767 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.002 local terms energy: -169.766269 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -52.644 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -606.778498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978566 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.002 local terms energy: -167.015113 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -597.275078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563013 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.003 local terms energy: -156.645791 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -585.216602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464907 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -148.809798 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -575.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339091 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.054 local terms energy: -159.938454 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.904 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -545.935707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748518 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.063 local terms energy: -138.657511 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -536.324684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.324684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756716 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -155.680 Base-Backbone interact. energy: 3.003 local terms energy: -129.204997 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.588 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -517.491322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.491322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729144 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.366 local terms energy: -126.638877 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -480.475055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369018 (E_RNA) where: Base-Base interactions energy: -349.202 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.401 local terms energy: -133.766779 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -35.912 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -415.038908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600524 (E_RNA) where: Base-Base interactions energy: -306.403 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.512 local terms energy: -113.685417 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146247 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.041 local terms energy: -168.972483 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -52.493 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.405103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464649 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.382587 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.225086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419581 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.123 local terms energy: -156.950006 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -590.845714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296893 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.006 local terms energy: -153.062040 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -594.712605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899819 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.002 local terms energy: -162.407602 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -538.295383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.815810 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.132 local terms energy: -135.282335 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -528.564491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038379 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.625 local terms energy: -128.541134 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -504.273558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339915 (E_RNA) where: Base-Base interactions energy: -370.127 where: short stacking energy: -138.090 Base-Backbone interact. energy: 2.389 local terms energy: -138.601858 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -508.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245852 (E_RNA) where: Base-Base interactions energy: -387.762 where: short stacking energy: -143.954 Base-Backbone interact. energy: -1.097 local terms energy: -120.387466 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.709 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -415.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.376182 (E_RNA) where: Base-Base interactions energy: -308.849 where: short stacking energy: -113.665 Base-Backbone interact. energy: 1.115 local terms energy: -110.642122 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -28.437 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.790838 (E_RNA) where: Base-Base interactions energy: -449.366 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.292 local terms energy: -163.461001 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -606.681770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028573 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.004 local terms energy: -168.514217 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.280671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522512 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.317 local terms energy: -167.226588 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.853386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973913 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.009 local terms energy: -151.359701 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.800806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437901 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.016 local terms energy: -162.924743 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -525.252117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140274 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -145.437 Base-Backbone interact. energy: -1.054 local terms energy: -144.433923 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -533.928112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.928112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220313 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.395 local terms energy: -125.950182 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -42.613 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -511.015796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.486509 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.499 local terms energy: -130.746689 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -40.405 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -422.297913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.297913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.396240 (E_RNA) where: Base-Base interactions energy: -312.491 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.163 local terms energy: -116.131295 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -507.625908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.625908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146934 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.548 local terms energy: -118.617748 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -610.544359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641471 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.000 local terms energy: -158.924055 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.908 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -610.435768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.634337 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.158 local terms energy: -166.604660 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -598.809122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114649 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.009 local terms energy: -164.713141 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.560 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: 205 Temperature: 1.050000 Total energy: -598.822797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048078 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.000 local terms energy: -159.919867 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.728 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -586.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002333 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.000 local terms energy: -166.036462 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -549.443263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815948 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.053 local terms energy: -144.946466 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -539.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397979 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -150.210 Base-Backbone interact. energy: 1.249 local terms energy: -138.831975 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -530.177815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.177815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430716 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.781 local terms energy: -131.586538 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -424.714702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.714702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.811296 (E_RNA) where: Base-Base interactions energy: -325.142 where: short stacking energy: -116.567 Base-Backbone interact. energy: -1.057 local terms energy: -104.611950 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 6.097 (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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -482.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.591190 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.858 local terms energy: -101.829119 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.058 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.730572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997568 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.124 local terms energy: -160.972586 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -608.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987780 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.001 local terms energy: -165.797227 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -592.523575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654760 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.003 local terms energy: -149.682248 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.436 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: 206 Temperature: 1.050000 Total energy: -595.400114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597909 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.003 local terms energy: -161.306753 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -555.740139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792577 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -149.826 Base-Backbone interact. energy: 0.282 local terms energy: -138.698264 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.960789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560665 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.004 local terms energy: -152.250533 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -530.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616537 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -143.052 Base-Backbone interact. energy: 0.503 local terms energy: -134.372299 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.583 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -530.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.582497 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -151.973 Base-Backbone interact. energy: -2.065 local terms energy: -129.166952 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -43.207 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -436.750404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142806 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -113.605 Base-Backbone interact. energy: 3.644 local terms energy: -109.114185 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -483.958174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.976492 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -131.758 Base-Backbone interact. energy: 0.507 local terms energy: -127.923494 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.154718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.372333 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.000 local terms energy: -170.559011 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -52.204 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.483756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590184 (E_RNA) where: Base-Base interactions energy: -448.466 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.004 local terms energy: -158.120119 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -612.641859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.816771 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -179.976 Base-Backbone interact. energy: -0.041 local terms energy: -162.410181 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -592.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278964 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.180 local terms energy: -154.093756 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -547.188233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021703 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.181 local terms energy: -141.172993 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -41.361 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -587.158474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443562 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.003 local terms energy: -153.114408 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -515.064068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.064068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257589 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -140.176 Base-Backbone interact. energy: 3.104 local terms energy: -138.515743 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -533.500215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977984 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -152.211 Base-Backbone interact. energy: 1.436 local terms energy: -133.407311 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -414.757595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481568 (E_RNA) where: Base-Base interactions energy: -309.523 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.433 local terms energy: -109.762907 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -508.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629145 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.358 local terms energy: -130.722305 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.124583 (E_RNA) where: Base-Base interactions energy: -450.477 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.042 local terms energy: -160.735683 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113978 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.001 local terms energy: -154.981250 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.806 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -597.926979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149071 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.008 local terms energy: -158.175202 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -597.624765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818724 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.525632 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -597.984867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290472 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -164.982550 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -535.471899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.874518 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.496 local terms energy: -133.992497 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -42.626 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -506.262458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.262458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901191 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -146.608 Base-Backbone interact. energy: -1.034 local terms energy: -123.398960 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -528.656646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.199014 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -144.433 Base-Backbone interact. energy: 2.238 local terms energy: -141.797992 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -40.051 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -503.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249759 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -144.948 Base-Backbone interact. energy: 0.676 local terms energy: -130.049825 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -415.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.289496 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -108.657 Base-Backbone interact. energy: -1.376 local terms energy: -110.932069 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -612.825071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.143614 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.006 local terms energy: -165.014294 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.489 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: 209 Temperature: 0.950000 Total energy: -600.407570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637152 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.217 local terms energy: -160.216761 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165819 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.000 local terms energy: -163.129417 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.474 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: 209 Temperature: 1.050000 Total energy: -598.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.177155 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.002 local terms energy: -166.638157 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -593.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241434 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.004 local terms energy: -158.999879 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -51.115 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -538.726823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611914 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.037 local terms energy: -135.376469 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -42.244 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -511.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.205459 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -143.755 Base-Backbone interact. energy: 1.068 local terms energy: -128.020907 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.371 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: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -528.963315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.201259 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -142.371 Base-Backbone interact. energy: 0.257 local terms energy: -139.438909 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.015 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -528.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931653 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.620 local terms energy: -132.133586 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.579 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -419.708051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.708051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.963894 (E_RNA) where: Base-Base interactions energy: -311.991 where: short stacking energy: -108.169 Base-Backbone interact. energy: 0.051 local terms energy: -117.024048 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637670 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.001 local terms energy: -167.529467 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.836 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.045723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164759 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.008 local terms energy: -157.911870 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871395 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.242 local terms energy: -159.370363 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -596.225990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417479 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.002 local terms energy: -160.780927 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -593.225981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540257 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -156.901388 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -550.500072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010695 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.332 local terms energy: -136.677442 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -535.991011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.543445 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -152.565 Base-Backbone interact. energy: 0.158 local terms energy: -129.900025 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -500.185502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564189 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -140.976 Base-Backbone interact. energy: 1.973 local terms energy: -116.657016 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 3.379 (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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -516.937059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.937059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109127 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -145.523 Base-Backbone interact. energy: 1.377 local terms energy: -123.775820 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -43.011 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -428.980878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.980878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.681973 (E_RNA) where: Base-Base interactions energy: -316.860 where: short stacking energy: -102.745 Base-Backbone interact. energy: 1.057 local terms energy: -116.879351 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -612.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410527 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.002 local terms energy: -162.466239 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.351 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -597.255130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559743 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.015 local terms energy: -159.820498 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.579 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -601.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012268 (E_RNA) where: Base-Base interactions energy: -448.503 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.004 local terms energy: -153.504901 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -595.712497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104065 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.000 local terms energy: -154.841064 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -588.132581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631784 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.003 local terms energy: -157.227400 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.499 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -538.024339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036004 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -154.229 Base-Backbone interact. energy: -2.004 local terms energy: -136.889099 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -537.719561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425160 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.027 local terms energy: -132.277242 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -521.743644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431913 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -142.039 Base-Backbone interact. energy: 4.774 local terms energy: -138.271673 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.758 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: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -492.007149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972536 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -144.427 Base-Backbone interact. energy: 0.288 local terms energy: -120.738109 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -422.603029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.603029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.164722 (E_RNA) where: Base-Base interactions energy: -332.354 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.809 local terms energy: -98.001339 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -602.149503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401812 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.013 local terms energy: -167.366761 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756587 (E_RNA) where: Base-Base interactions energy: -450.658 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.001 local terms energy: -155.097951 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.992 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -600.265232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467296 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -171.809 Base-Backbone interact. energy: 0.957 local terms energy: -163.148037 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -596.878796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351445 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.041 local terms energy: -164.102199 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -581.479570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686035 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -152.968080 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449846 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -151.012 Base-Backbone interact. energy: 0.564 local terms energy: -142.716253 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -534.987304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.463108 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -143.075 Base-Backbone interact. energy: 1.011 local terms energy: -137.305347 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -537.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591078 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.471 local terms energy: -133.854664 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -495.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678203 (E_RNA) where: Base-Base interactions energy: -362.161 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.585 local terms energy: -133.932070 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -445.372991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.372991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003079 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -116.559 Base-Backbone interact. energy: 2.949 local terms energy: -125.608574 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -32.256 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197535 (E_RNA) where: Base-Base interactions energy: -448.804 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.005 local terms energy: -164.387901 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -52.699 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.710987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.710987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.081460 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.043 local terms energy: -166.473513 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.556 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.579072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148590 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.000 local terms energy: -160.661936 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.168 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.480292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841762 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -156.009201 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -584.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572956 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -149.620328 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -547.031915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695917 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -147.400 Base-Backbone interact. energy: 0.174 local terms energy: -145.066116 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -529.119729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563616 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -145.447 Base-Backbone interact. energy: 2.928 local terms energy: -129.439501 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -511.671063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477462 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -137.748 Base-Backbone interact. energy: 1.402 local terms energy: -134.057542 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -522.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796913 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.137 local terms energy: -137.995819 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -389.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.544470 (E_RNA) where: Base-Base interactions energy: -297.212 where: short stacking energy: -99.366 Base-Backbone interact. energy: 0.649 local terms energy: -102.981355 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.918703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118430 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.017 local terms energy: -161.962388 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.236 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.050459 (E_RNA) where: Base-Base interactions energy: -445.649 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.400644 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.714 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -602.162369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469523 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.006 local terms energy: -156.533200 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -589.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611579 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -157.109323 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -575.110704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857730 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.000 local terms energy: -157.336397 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.231 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -543.247312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760771 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -151.013 Base-Backbone interact. energy: 1.976 local terms energy: -144.175432 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -519.997700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.523894 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.339 local terms energy: -135.225748 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -527.847455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.847455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560544 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -138.422 Base-Backbone interact. energy: 1.592 local terms energy: -138.964499 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.733 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -532.796551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458097 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.034 local terms energy: -142.047211 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -39.875 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -418.993972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.993972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.849543 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.887 local terms energy: -114.709918 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 8.856 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -609.703528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912896 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.578 local terms energy: -161.519446 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -609.729311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124360 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.123 local terms energy: -160.688604 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -592.528868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861044 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.001 local terms energy: -147.436954 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.200509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383487 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.814 local terms energy: -161.911399 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.312 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.955097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492632 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.088653 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -528.448250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882308 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.054 local terms energy: -131.884254 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.368 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -509.877389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.877389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538995 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -138.576 Base-Backbone interact. energy: 1.698 local terms energy: -129.103185 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -37.645 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -522.758828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.758828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485706 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -148.696 Base-Backbone interact. energy: 1.351 local terms energy: -137.661306 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -532.201012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662019 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.820 local terms energy: -142.013521 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.973 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -436.418033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.612670 (E_RNA) where: Base-Base interactions energy: -324.168 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.651 local terms energy: -117.793335 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.387060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897653 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.282 local terms energy: -168.634267 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.814 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: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.318898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469325 (E_RNA) where: Base-Base interactions energy: -450.123 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.162 local terms energy: -153.184460 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.974823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138044 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.781423 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -592.350467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577789 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -159.875934 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.968 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: 216 Temperature: 1.100000 Total energy: -580.514803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945365 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -154.807451 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -545.947352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029145 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -146.313 Base-Backbone interact. energy: 1.961 local terms energy: -141.950991 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.541 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -525.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375219 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -149.199 Base-Backbone interact. energy: 2.220 local terms energy: -132.796787 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.851 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -506.248069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758394 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -145.158 Base-Backbone interact. energy: -1.204 local terms energy: -122.494412 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -556.101816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694458 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -156.715 Base-Backbone interact. energy: 0.618 local terms energy: -137.257657 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.775 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -428.435102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.435102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.423448 (E_RNA) where: Base-Base interactions energy: -327.185 where: short stacking energy: -116.408 Base-Backbone interact. energy: 3.514 local terms energy: -109.752820 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.306013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633856 (E_RNA) where: Base-Base interactions energy: -449.215 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.016 local terms energy: -161.650605 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -609.110917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273687 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.125 local terms energy: -171.732359 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.516699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868792 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.314 local terms energy: -163.149548 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.299 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222842 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -156.345269 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -575.222926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465766 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.217 local terms energy: -146.640184 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -553.645328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234125 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -154.136 Base-Backbone interact. energy: 3.239 local terms energy: -143.701705 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216360 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.104 local terms energy: -132.703022 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -561.717102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150925 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -157.397 Base-Backbone interact. energy: 0.562 local terms energy: -145.125077 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -509.459491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.751523 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.371 local terms energy: -131.817364 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -411.172668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.172668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.069247 (E_RNA) where: Base-Base interactions energy: -304.438 where: short stacking energy: -110.368 Base-Backbone interact. energy: -1.117 local terms energy: -109.514154 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 3.897 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.831281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025792 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.043 local terms energy: -166.841465 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -48.767 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.903140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.283400 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.002 local terms energy: -164.227046 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.357615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810719 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.004 local terms energy: -165.304758 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.766942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234586 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.322285 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -543.573436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.573436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099410 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -155.921 Base-Backbone interact. energy: -1.025 local terms energy: -129.275691 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.721757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965663 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.006 local terms energy: -149.204870 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.725 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.118144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700904 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.000 local terms energy: -155.007545 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.048 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -510.766415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.803729 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.654 local terms energy: -135.250778 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -496.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035617 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.566 local terms energy: -125.758811 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -402.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311867 (E_RNA) where: Base-Base interactions energy: -308.922 where: short stacking energy: -114.728 Base-Backbone interact. energy: 2.912 local terms energy: -104.302589 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 7.892 (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: 219 Temperature: 0.900000 Total energy: -615.019208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.019208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219621 (E_RNA) where: Base-Base interactions energy: -442.121 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.575 local terms energy: -172.523020 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.666 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -598.330783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706853 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -172.533 Base-Backbone interact. energy: 0.103 local terms energy: -152.915352 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.821821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011200 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.000 local terms energy: -159.275316 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -553.362566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714495 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.116 local terms energy: -149.869494 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.523845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604902 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.003 local terms energy: -147.703247 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.189647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234313 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.004 local terms energy: -151.312105 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -554.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987672 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.171 local terms energy: -144.588518 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -497.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.646995 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -140.522 Base-Backbone interact. energy: 0.375 local terms energy: -120.338590 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -498.178797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.963078 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -141.351 Base-Backbone interact. energy: -0.125 local terms energy: -126.461747 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -387.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555987 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -95.988 Base-Backbone interact. energy: -0.375 local terms energy: -103.708395 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.290981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696429 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.130 local terms energy: -166.097641 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -612.218734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.218734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326395 (E_RNA) where: Base-Base interactions energy: -449.395 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.002 local terms energy: -162.928756 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.710727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064597 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.006 local terms energy: -154.723545 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.647 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -566.981346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284093 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -143.136 Base-Backbone interact. energy: -0.923 local terms energy: -157.087894 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.785538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325655 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.172 local terms energy: -151.684283 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -591.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417054 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.004 local terms energy: -159.535727 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.170 (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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -576.770738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980232 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -150.646737 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -499.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880807 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -131.108 Base-Backbone interact. energy: 1.311 local terms energy: -137.858811 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -494.719382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954737 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -134.125 Base-Backbone interact. energy: 2.759 local terms energy: -126.604400 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -412.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.024027 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -112.228 Base-Backbone interact. energy: 1.431 local terms energy: -108.133968 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.515739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688309 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.004 local terms energy: -158.542511 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309833 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.000 local terms energy: -162.818366 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.435 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711082 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.907439 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.492 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -591.342108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713438 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.003 local terms energy: -155.006432 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -554.942097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156841 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.778 local terms energy: -142.898676 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -583.542557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883580 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.280 local terms energy: -153.734564 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -571.766083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491844 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -163.313 Base-Backbone interact. energy: 0.388 local terms energy: -160.381740 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -514.601915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283055 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -141.521 Base-Backbone interact. energy: 3.405 local terms energy: -138.783929 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -501.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908571 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -142.193 Base-Backbone interact. energy: 2.153 local terms energy: -121.943134 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -387.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.315878 (E_RNA) where: Base-Base interactions energy: -288.564 where: short stacking energy: -109.635 Base-Backbone interact. energy: 3.007 local terms energy: -110.758923 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.520923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.520923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.720270 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.001 local terms energy: -164.504207 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.457 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -599.404242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801498 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.003 local terms energy: -155.929140 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -598.267733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448587 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.002 local terms energy: -157.783245 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.855941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160891 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.286461 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -51.532 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -587.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848201 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.016 local terms energy: -155.503094 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -50.708 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.996894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402695 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -155.900 Base-Backbone interact. energy: 1.983 local terms energy: -136.888919 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -576.903100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222150 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.000 local terms energy: -157.222881 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.247 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -505.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262190 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.099 local terms energy: -122.147152 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -500.153082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.153082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496719 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.901 local terms energy: -125.878970 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -385.181404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.446053 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.857 local terms energy: -98.271289 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -604.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501413 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -161.625864 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.468 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -613.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416569 (E_RNA) where: Base-Base interactions energy: -448.846 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.000 local terms energy: -165.289964 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.751238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908373 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.000 local terms energy: -153.480107 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -596.668993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716621 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.413 local terms energy: -157.186432 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.291115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571745 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.042 local terms energy: -149.213398 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.898 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -581.915906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088343 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.676640 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.328 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -537.801168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256242 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.308 local terms energy: -134.208446 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -509.210824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834614 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.618 local terms energy: -136.866387 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -497.516989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560486 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -140.831 Base-Backbone interact. energy: 0.157 local terms energy: -119.956278 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -36.267 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -406.583571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.583571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.209622 (E_RNA) where: Base-Base interactions energy: -308.059 where: short stacking energy: -108.995 Base-Backbone interact. energy: 0.613 local terms energy: -107.763060 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.306385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.425351 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.152636 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.047 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -611.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346703 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.015 local terms energy: -168.373250 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -602.154213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571903 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.006 local terms energy: -169.327431 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -597.581265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258805 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.122 local terms energy: -166.027188 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -51.502 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -586.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863497 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.124 local terms energy: -154.125789 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.682 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -592.704288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757736 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -148.889058 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.613 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -537.673382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269591 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -148.917 Base-Backbone interact. energy: 2.895 local terms energy: -134.401745 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.474 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -528.734262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077966 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -145.816 Base-Backbone interact. energy: -1.332 local terms energy: -135.176643 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.530 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -506.748099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189538 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -141.100 Base-Backbone interact. energy: 2.648 local terms energy: -132.533961 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -39.671 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -424.719806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.719806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.165762 (E_RNA) where: Base-Base interactions energy: -325.733 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.282 local terms energy: -100.150811 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.191979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.191979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.307784 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.002 local terms energy: -159.449267 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.307 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -613.152942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.244813 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.339 local terms energy: -167.640087 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.724 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: 225 Temperature: 1.000000 Total energy: -589.832787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100045 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.165 local terms energy: -154.694426 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133810 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.165 local terms energy: -150.600698 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.813704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089895 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.355 local terms energy: -156.266072 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.412 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -580.318919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875770 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.211 local terms energy: -154.607038 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -530.014525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809759 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -142.095 Base-Backbone interact. energy: 3.816 local terms energy: -143.957545 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.407 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -518.298213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.298213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005750 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.558 local terms energy: -132.600703 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -494.030698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.030698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.848631 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -134.611 Base-Backbone interact. energy: 0.799 local terms energy: -126.135424 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -389.130780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.130780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.123457 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.544 local terms energy: -105.409889 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -25.497 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -613.801704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071097 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.003 local terms energy: -167.766647 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -608.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644373 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.002 local terms energy: -162.441127 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.053 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.134060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435345 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.239 local terms energy: -161.850159 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.786 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -584.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443779 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -151.705970 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.498 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -584.198287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.519702 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.003 local terms energy: -151.933219 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -583.558391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702876 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -151.276954 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.790 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -510.553873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579688 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -147.564 Base-Backbone interact. energy: 0.592 local terms energy: -118.388013 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -511.845012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.845012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.562151 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -144.389 Base-Backbone interact. energy: 3.502 local terms energy: -132.528296 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.661 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: 226 Temperature: 1.300000 Total energy: -493.544227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.913254 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -134.509 Base-Backbone interact. energy: 1.134 local terms energy: -136.775029 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -385.186932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.027988 (E_RNA) where: Base-Base interactions energy: -288.366 where: short stacking energy: -90.782 Base-Backbone interact. energy: 1.100 local terms energy: -100.762600 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.749536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891797 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.017 local terms energy: -160.775728 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.651201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.679435 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.000 local terms energy: -154.248190 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.905 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -609.021402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.121605 (E_RNA) where: Base-Base interactions energy: -449.948 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.122 local terms energy: -159.051596 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.152 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -606.677825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822397 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -165.244997 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -579.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982134 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.002 local terms energy: -143.871211 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.443 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -587.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472548 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.005 local terms energy: -155.834781 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -536.211731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.211731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707062 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -145.854 Base-Backbone interact. energy: -2.403 local terms energy: -136.948873 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.726 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -537.041671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.041671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806966 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.679 local terms energy: -139.876201 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -40.132 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.116257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747708 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -135.370 Base-Backbone interact. energy: 1.327 local terms energy: -122.815688 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -388.841081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332515 (E_RNA) where: Base-Base interactions energy: -298.140 where: short stacking energy: -100.010 Base-Backbone interact. energy: 1.548 local terms energy: -95.740352 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -607.189541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426383 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.000 local terms energy: -164.252483 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -609.821273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910756 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.001 local terms energy: -163.117521 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.818429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.818429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928314 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.293 local terms energy: -160.445264 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -591.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268150 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.124 local terms energy: -156.472757 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -578.390415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.390415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919477 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.112310 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -47.214 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -581.563260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868548 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.753958 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.918 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -512.817356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050570 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -142.796 Base-Backbone interact. energy: 0.925 local terms energy: -131.741003 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -528.420575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625817 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.688 local terms energy: -133.115368 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -512.284542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178666 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -138.616 Base-Backbone interact. energy: 1.286 local terms energy: -128.645738 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -36.424 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -387.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.294066 (E_RNA) where: Base-Base interactions energy: -295.707 where: short stacking energy: -111.064 Base-Backbone interact. energy: 2.508 local terms energy: -100.243793 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -603.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029662 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.001 local terms energy: -159.185769 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -50.554 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.966136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174999 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.004 local terms energy: -162.365417 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -596.945168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985972 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.156 local terms energy: -164.655729 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -589.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409964 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -150.147534 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -585.591862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925969 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.041 local terms energy: -154.103740 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -590.931415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045974 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.292 local terms energy: -151.947671 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.173 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -533.649041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478224 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.974 local terms energy: -140.169208 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -41.645 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -506.992365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666672 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.714 local terms energy: -124.207858 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -505.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944927 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -141.468 Base-Backbone interact. energy: 4.255 local terms energy: -131.415062 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.836 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -402.287506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.287506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.082825 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.570 local terms energy: -98.664322 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.581552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799017 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.864974 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -590.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349199 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.291 local terms energy: -155.980092 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -47.662 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.993695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280199 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -157.596158 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446117 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.067 local terms energy: -154.217405 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.648 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -594.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168117 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.297 local terms energy: -151.661002 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -51.345 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -574.372977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976698 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.002 local terms energy: -137.702541 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -512.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950550 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -138.837 Base-Backbone interact. energy: -1.929 local terms energy: -134.048907 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -523.940034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780330 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.332 local terms energy: -128.950641 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -38.372 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -513.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122375 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -145.742 Base-Backbone interact. energy: -1.664 local terms energy: -123.070846 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -386.274589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.274589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.002224 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -100.572 Base-Backbone interact. energy: -1.230 local terms energy: -104.830683 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -616.702958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.702958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.844228 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.003 local terms energy: -169.395926 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.416100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588055 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.577 local terms energy: -165.685123 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -588.450356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588466 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.282 local terms energy: -156.279614 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.035207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050888 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -156.179211 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -579.103316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107977 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.681246 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -48.563 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -576.547182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600392 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.027 local terms energy: -145.364564 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -50.044 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -515.733184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.878783 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.350 local terms energy: -141.831750 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -524.642113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.712743 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -145.588 Base-Backbone interact. energy: 1.545 local terms energy: -134.408814 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -514.186053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089637 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -142.170 Base-Backbone interact. energy: -2.123 local terms energy: -126.873135 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -388.541418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.376737 (E_RNA) where: Base-Base interactions energy: -305.863 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.827 local terms energy: -91.687244 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.135457 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.000 local terms energy: -163.132663 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -606.529041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711496 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.003 local terms energy: -161.420362 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.255 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -601.432876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737555 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.041 local terms energy: -164.724463 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -591.928219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078079 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.296251 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -582.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362142 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -153.432869 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.386 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -570.960708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306263 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.006 local terms energy: -148.828214 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -525.494348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.494348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897772 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -150.715 Base-Backbone interact. energy: -1.372 local terms energy: -130.703580 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -40.929 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.775991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989538 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -152.495 Base-Backbone interact. energy: 5.103 local terms energy: -142.229919 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.122 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -509.727830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.727830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.015010 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -142.612 Base-Backbone interact. energy: -1.033 local terms energy: -127.846646 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -38.738 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -371.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.055620 (E_RNA) where: Base-Base interactions energy: -283.155 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.150 local terms energy: -99.750850 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 11.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -616.813906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.813906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005960 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.001 local terms energy: -170.319793 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -611.041283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449977 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.120411 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -51.164 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151353 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.128 local terms energy: -166.856063 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.724 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -588.161790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562133 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.367 local terms energy: -156.288170 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.742 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.376748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991424 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.419272 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.136 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -563.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292328 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.199 local terms energy: -149.313527 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.592704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258490 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.771 local terms energy: -138.845564 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.953 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -545.815947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699480 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -149.493 Base-Backbone interact. energy: 1.354 local terms energy: -141.968234 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -510.635675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.635675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.491321 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -144.516 Base-Backbone interact. energy: -1.693 local terms energy: -122.854214 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -40.116 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -404.321508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339693 (E_RNA) where: Base-Base interactions energy: -306.008 where: short stacking energy: -115.774 Base-Backbone interact. energy: 0.290 local terms energy: -103.622177 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -615.172854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.172854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.595452 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.000 local terms energy: -168.602758 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.243549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268802 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.002 local terms energy: -168.862407 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.716 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: 234 Temperature: 1.000000 Total energy: -601.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354692 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.000 local terms energy: -157.675946 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -593.515258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674512 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.619007 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -596.785410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893483 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.000 local terms energy: -155.782545 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -47.788 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -583.569640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903167 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.002 local terms energy: -151.362967 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.201 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -528.525520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818704 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.116 local terms energy: -128.184338 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -524.687874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385679 (E_RNA) where: Base-Base interactions energy: -386.045 where: short stacking energy: -143.334 Base-Backbone interact. energy: 0.675 local terms energy: -140.016584 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.849377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366750 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -138.314 Base-Backbone interact. energy: 0.427 local terms energy: -140.136567 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -394.195338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.597789 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -104.041 Base-Backbone interact. energy: 0.939 local terms energy: -114.975851 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.148315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.148315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190753 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.007 local terms energy: -168.600372 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.615057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742555 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.002 local terms energy: -155.493910 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -600.953097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354700 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.942116 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.952 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -591.681639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991903 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.559565 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -583.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094682 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.239 local terms energy: -157.593460 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -569.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619726 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.003 local terms energy: -139.962985 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.434 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -538.119045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.402111 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -149.907 Base-Backbone interact. energy: 0.899 local terms energy: -139.447834 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -41.261 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -509.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911506 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -143.504 Base-Backbone interact. energy: 1.283 local terms energy: -131.646281 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -503.355170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513636 (E_RNA) where: Base-Base interactions energy: -370.459 where: short stacking energy: -133.859 Base-Backbone interact. energy: 0.234 local terms energy: -136.288056 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -392.792628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.792628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.707634 (E_RNA) where: Base-Base interactions energy: -298.699 where: short stacking energy: -108.082 Base-Backbone interact. energy: 1.577 local terms energy: -104.270629 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.949444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178338 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.277 local terms energy: -161.240208 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -609.453636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557405 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.004 local terms energy: -162.646758 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -593.226218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507504 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.000 local terms energy: -152.529026 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -598.760871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070187 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.004 local terms energy: -159.643356 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -582.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112527 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.511286 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -590.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554798 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.050 local terms energy: -155.942966 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -518.622410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.577131 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.513 local terms energy: -130.996885 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -40.816 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -526.294255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754504 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -140.267 Base-Backbone interact. energy: 0.858 local terms energy: -143.462310 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -507.411843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.411843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337699 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -140.868 Base-Backbone interact. energy: 0.857 local terms energy: -138.284549 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -42.714 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -411.179879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.366975 (E_RNA) where: Base-Base interactions energy: -317.607 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.409 local terms energy: -98.480661 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279749 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.043 local terms energy: -166.695552 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.927164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285463 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.000 local terms energy: -155.984089 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.252531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340015 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.004 local terms energy: -156.147524 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -598.672146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953084 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.002 local terms energy: -156.119439 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937707 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.587 local terms energy: -153.545805 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -580.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581616 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.048 local terms energy: -151.467046 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.704 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -520.789204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109128 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.113 local terms energy: -124.969267 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -34.989 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -505.984124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192868 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -151.150 Base-Backbone interact. energy: 1.364 local terms energy: -122.857008 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -509.129559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925366 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -145.770 Base-Backbone interact. energy: 0.202 local terms energy: -126.151153 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -420.756077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.756077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.739657 (E_RNA) where: Base-Base interactions energy: -318.807 where: short stacking energy: -110.256 Base-Backbone interact. energy: 2.240 local terms energy: -106.171980 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.207684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681581 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.000 local terms energy: -161.770432 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.592 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -600.687854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956121 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.002 local terms energy: -157.167503 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.570285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753726 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -153.492647 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -590.876013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993783 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.000 local terms energy: -149.103321 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -596.945931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683603 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.997675 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -51.526 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -576.884793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082272 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.247 local terms energy: -157.764072 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.004 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -511.639055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.146658 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.617 local terms energy: -141.934298 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -41.285 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -514.934132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.975430 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.849 local terms energy: -123.682141 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.507 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -522.211077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.211077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814238 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -147.110 Base-Backbone interact. energy: 5.175 local terms energy: -128.737214 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -424.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.321014 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -112.596 Base-Backbone interact. energy: 0.680 local terms energy: -123.928778 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -611.917491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.917491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072713 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.002 local terms energy: -163.728356 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019142 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.003 local terms energy: -159.748614 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -588.910124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198059 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -154.412499 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.463 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.324018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733423 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.002 local terms energy: -147.460605 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756575 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.042 local terms energy: -150.213719 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -583.304283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.896033 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.212 local terms energy: -151.830301 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -511.669747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.669747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804368 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -133.264 Base-Backbone interact. energy: 0.371 local terms energy: -141.034575 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.872369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408108 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.482 local terms energy: -140.933147 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.543 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -496.143244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051430 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.427 local terms energy: -121.200355 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.301 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -429.848336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.848336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826233 (E_RNA) where: Base-Base interactions energy: -328.990 where: short stacking energy: -123.059 Base-Backbone interact. energy: -2.611 local terms energy: -104.619530 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324619 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.041 local terms energy: -159.064375 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358398 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.576 local terms energy: -157.663639 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -602.965461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507950 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.000 local terms energy: -151.653577 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.000 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -594.277311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601007 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -158.084409 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.207 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: 240 Temperature: 1.100000 Total energy: -584.485479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694895 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.289 local terms energy: -162.563213 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -577.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285665 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.001 local terms energy: -149.128465 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -515.081003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.081003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.447009 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.067 local terms energy: -132.015271 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -526.784720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191522 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -145.046 Base-Backbone interact. energy: 0.059 local terms energy: -138.090948 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -38.396 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -494.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136313 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.210 local terms energy: -125.019550 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -411.544064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.544064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.512382 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -111.016 Base-Backbone interact. energy: 0.405 local terms energy: -107.811550 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761093 (E_RNA) where: Base-Base interactions energy: -446.822 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.002 local terms energy: -166.936960 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.143 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -606.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121529 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.012 local terms energy: -161.697077 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.451110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823909 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.000 local terms energy: -162.239849 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -581.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903861 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.006 local terms energy: -150.074960 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.151 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -578.861900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120321 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.003 local terms energy: -154.796356 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.942 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -580.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357709 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.002 local terms energy: -154.483462 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -51.237 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -516.639767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.677030 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.826 local terms energy: -129.632595 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -41.405 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -507.959816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399895 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -141.626 Base-Backbone interact. energy: 0.135 local terms energy: -138.527541 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -498.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818544 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.212 local terms energy: -123.205316 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -421.804543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.804543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.229048 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -110.860 Base-Backbone interact. energy: -1.396 local terms energy: -103.573684 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -614.604281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731390 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.002 local terms energy: -166.830556 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.778 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.068260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.068260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189500 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.157 local terms energy: -165.284409 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451148 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.001 local terms energy: -157.467643 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.016 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -588.151363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306970 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.124 local terms energy: -153.088216 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.263117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469176 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -148.841510 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -596.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675427 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.002 local terms energy: -165.244668 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -518.488142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250990 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.359 local terms energy: -143.220956 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -37.998 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -508.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590942 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.037 local terms energy: -131.585823 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -511.390829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221787 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.093 local terms energy: -129.946046 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -36.707 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -412.535949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.535949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.102762 (E_RNA) where: Base-Base interactions energy: -306.894 where: short stacking energy: -110.538 Base-Backbone interact. energy: 7.076 local terms energy: -116.283973 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.404623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.404623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483240 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.013 local terms energy: -163.019446 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -602.331056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568929 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.245 local terms energy: -158.848690 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -597.956193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175261 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.004 local terms energy: -164.297858 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -591.681373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077958 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -152.642501 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -573.637947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872838 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.081 local terms energy: -144.741800 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.439162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019310 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.003 local terms energy: -147.119110 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -47.398 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -511.298856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676565 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -135.960 Base-Backbone interact. energy: 2.788 local terms energy: -125.153095 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -516.869277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.869277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890345 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -141.212 Base-Backbone interact. energy: 0.925 local terms energy: -133.342116 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -493.083797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792075 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -132.779 Base-Backbone interact. energy: -1.008 local terms energy: -135.951439 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -412.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.428279 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.219 local terms energy: -120.292530 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.725797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881954 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.696843 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.840 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: 244 Temperature: 0.950000 Total energy: -602.018277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.355143 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -160.433618 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.331 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -600.678245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807908 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.005 local terms energy: -158.465511 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.468261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651510 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -151.873086 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.157 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -573.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.575970 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.007 local terms energy: -149.187609 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.179184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132437 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.157 local terms energy: -150.027619 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -522.062941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254170 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -140.917 Base-Backbone interact. energy: -1.792 local terms energy: -139.387796 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -42.194 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -507.875911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.994318 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -140.352 Base-Backbone interact. energy: 1.486 local terms energy: -134.866260 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.751 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -509.334346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043561 (E_RNA) where: Base-Base interactions energy: -377.729 where: short stacking energy: -139.430 Base-Backbone interact. energy: 2.635 local terms energy: -135.950253 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -407.930253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.930253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036480 (E_RNA) where: Base-Base interactions energy: -313.960 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.837 local terms energy: -104.095086 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.447273 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.041 local terms energy: -162.565243 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.334 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -615.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.726001 (E_RNA) where: Base-Base interactions energy: -448.158 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.002 local terms energy: -170.020994 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.359254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984440 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.001 local terms energy: -158.545146 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.006 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -591.867366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066132 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.001 local terms energy: -151.006208 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.873 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -591.627665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169109 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.002 local terms energy: -165.861401 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.766 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.464955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783772 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -161.350 Base-Backbone interact. energy: -1.289 local terms energy: -147.356637 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.690 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -522.431313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.128565 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.225 local terms energy: -131.189493 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -515.527217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.527217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074447 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.068 local terms energy: -131.219655 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -494.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.270659 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -140.844 Base-Backbone interact. energy: 1.277 local terms energy: -120.530465 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -35.482 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -417.125781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.125781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.138766 (E_RNA) where: Base-Base interactions energy: -321.437 where: short stacking energy: -118.241 Base-Backbone interact. energy: 1.664 local terms energy: -111.500638 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 13.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -612.122483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275115 (E_RNA) where: Base-Base interactions energy: -448.306 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.291250 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.650191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312675 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.124 local terms energy: -160.491557 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.370 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -601.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337671 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.076 local terms energy: -163.325214 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.738 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.279381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677582 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.281 local terms energy: -153.735894 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -589.751680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045045 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.000 local terms energy: -156.316575 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.853 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.599999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841105 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -150.581405 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -530.131396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552503 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.901 local terms energy: -135.329585 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 4.421 (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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -520.064204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836902 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -146.530 Base-Backbone interact. energy: -1.204 local terms energy: -145.187983 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -499.255747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471594 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -144.080 Base-Backbone interact. energy: 1.224 local terms energy: -128.308473 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -410.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.310374 (E_RNA) where: Base-Base interactions energy: -307.030 where: short stacking energy: -106.250 Base-Backbone interact. energy: 7.936 local terms energy: -114.215860 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.403366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472056 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.001 local terms energy: -156.125304 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.243125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457304 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.041 local terms energy: -164.121555 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -598.017528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185295 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.872249 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -587.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882572 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.000 local terms energy: -157.696357 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.830 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: 247 Temperature: 1.100000 Total energy: -592.186735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567279 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.280 local terms energy: -159.505980 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -583.368476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507805 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.041 local terms energy: -141.584326 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -539.197140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052731 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -152.883 Base-Backbone interact. energy: 1.189 local terms energy: -136.725482 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -506.210865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.210865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116422 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -139.869 Base-Backbone interact. energy: 0.913 local terms energy: -144.153025 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -501.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.096082 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -133.646 Base-Backbone interact. energy: 1.415 local terms energy: -139.773548 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -408.961479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.964095 (E_RNA) where: Base-Base interactions energy: -306.343 where: short stacking energy: -107.721 Base-Backbone interact. energy: 2.699 local terms energy: -111.319822 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715172 (E_RNA) where: Base-Base interactions energy: -448.632 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.003 local terms energy: -162.080163 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.923103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049416 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.686251 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.885238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102795 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.123 local terms energy: -162.151616 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -598.221144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477844 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.974282 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -587.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350236 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -158.379031 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.971 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -576.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669866 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.043 local terms energy: -141.249364 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.760 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -518.248097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877039 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -148.252 Base-Backbone interact. energy: 0.061 local terms energy: -123.400805 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -38.530 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -531.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.674507 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.740 local terms energy: -137.731539 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -495.399740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309886 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.324 local terms energy: -126.934695 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -38.952 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -370.337597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.337597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228715 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -95.767 Base-Backbone interact. energy: 1.061 local terms energy: -109.523319 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -26.192 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.570770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.570770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672778 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.002 local terms energy: -156.245615 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -602.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553690 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.003 local terms energy: -169.110342 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -606.409290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543259 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.042 local terms energy: -163.841290 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.856 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -599.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472274 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.000 local terms energy: -159.811015 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -579.745197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809902 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.002 local terms energy: -152.791893 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -576.567703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953223 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.011 local terms energy: -145.476530 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -512.740870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.740870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290826 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -145.949 Base-Backbone interact. energy: 1.839 local terms energy: -136.297782 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -496.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.738986 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -136.491 Base-Backbone interact. energy: -1.150 local terms energy: -132.587755 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -511.629838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441221 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -151.805 Base-Backbone interact. energy: 4.526 local terms energy: -122.072755 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -401.204832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.204832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.464068 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -108.664 Base-Backbone interact. energy: 1.024 local terms energy: -101.954564 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.835692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.835692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904204 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.001 local terms energy: -163.270137 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -597.883024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173652 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -162.470693 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -608.488313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749913 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.001 local terms energy: -171.636697 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -51.364 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674330 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.124 local terms energy: -164.057917 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.578289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722259 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.246 local terms energy: -157.096035 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.066034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117761 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.003 local terms energy: -156.054081 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -512.724958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012243 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -141.594 Base-Backbone interact. energy: 2.104 local terms energy: -126.153639 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 6.287 (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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -487.194114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476451 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -133.740 Base-Backbone interact. energy: 2.673 local terms energy: -128.012953 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -491.887712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.887712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778955 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -143.486 Base-Backbone interact. energy: 0.489 local terms energy: -112.221852 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -421.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560476 (E_RNA) where: Base-Base interactions energy: -306.930 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.975 local terms energy: -116.750427 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -620.207824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.207824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.474279 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.046 local terms energy: -168.155876 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -596.544612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763555 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.002 local terms energy: -150.496149 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -604.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212405 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.246 local terms energy: -165.060321 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -592.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245825 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.009 local terms energy: -165.352425 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.676373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.676373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228047 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.005 local terms energy: -154.524840 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -575.982621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186379 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.855494 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -524.098672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.809240 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -142.809 Base-Backbone interact. energy: -1.016 local terms energy: -141.231200 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -504.030103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682927 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -137.126 Base-Backbone interact. energy: 0.709 local terms energy: -130.028183 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -475.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506103 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.455 local terms energy: -128.912399 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -438.369005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.369005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.527409 (E_RNA) where: Base-Base interactions energy: -320.635 where: short stacking energy: -108.332 Base-Backbone interact. energy: 1.213 local terms energy: -122.779736 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -615.226753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.226753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681186 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.001 local terms energy: -164.197139 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -610.592920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868226 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.042 local terms energy: -163.884941 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.551 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -594.419998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704124 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.014 local terms energy: -165.792823 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -599.892917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923171 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.006 local terms energy: -160.974447 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -575.459054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594864 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.225 local terms energy: -143.275604 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.367 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -583.263865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552066 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.002 local terms energy: -149.362436 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -49.862 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -512.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809362 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.803 local terms energy: -137.552962 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -519.224931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.224931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248119 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -144.558 Base-Backbone interact. energy: 0.474 local terms energy: -131.713175 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -437.382737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.382737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.296996 (E_RNA) where: Base-Base interactions energy: -328.945 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.540 local terms energy: -109.812141 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -475.159880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840484 (E_RNA) where: Base-Base interactions energy: -352.710 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.092 local terms energy: -129.038706 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -614.014241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.800268 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.046 local terms energy: -175.482646 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.418 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129639 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.043 local terms energy: -161.911479 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.186 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -601.981864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138300 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.001 local terms energy: -170.860661 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.260600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913905 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.126 local terms energy: -153.613745 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -595.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554977 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -162.633370 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.853450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144691 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -149.371375 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -524.718834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311961 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.189 local terms energy: -129.328941 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -510.376680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.376680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070055 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.058 local terms energy: -128.941084 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.322 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -428.377809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.377809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.732940 (E_RNA) where: Base-Base interactions energy: -334.059 where: short stacking energy: -118.136 Base-Backbone interact. energy: 4.391 local terms energy: -102.065662 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -466.685922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.685922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.042259 (E_RNA) where: Base-Base interactions energy: -355.158 where: short stacking energy: -133.505 Base-Backbone interact. energy: 1.510 local terms energy: -115.394106 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.542967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089027 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.043 local terms energy: -162.812146 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.452 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -608.169055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.257042 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.254 local terms energy: -172.370497 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.208 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.326292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764685 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.000 local terms energy: -164.925216 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -599.761787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938300 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.002 local terms energy: -154.308307 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.909 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: 254 Temperature: 1.100000 Total energy: -583.803246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022074 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.002 local terms energy: -154.307893 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -585.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900843 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.002 local terms energy: -150.406762 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -499.989081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.989081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542711 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.216 local terms energy: -120.247176 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -510.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906966 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.941 local terms energy: -132.229843 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -503.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833869 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -145.398 Base-Backbone interact. energy: 0.756 local terms energy: -121.206799 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -35.339 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -423.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.022855 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -119.431 Base-Backbone interact. energy: -1.299 local terms energy: -108.303257 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -607.005823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437451 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.023 local terms energy: -169.913301 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -597.470356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625829 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.042 local terms energy: -157.912056 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.649153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782447 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.049 local terms energy: -160.900468 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.831 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -596.463242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583765 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.123 local terms energy: -156.740791 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -587.031856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343374 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.003 local terms energy: -155.731531 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.145 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: 255 Temperature: 1.150000 Total energy: -580.728184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946315 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.041 local terms energy: -149.600441 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.617 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -498.639564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.912099 (E_RNA) where: Base-Base interactions energy: -376.177 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.544 local terms energy: -124.190971 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -499.413826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021502 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -143.818 Base-Backbone interact. energy: 0.201 local terms energy: -133.565939 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 5.608 (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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -480.448637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.760786 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -128.840 Base-Backbone interact. energy: 0.463 local terms energy: -122.171474 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -426.548131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.548131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.353013 (E_RNA) where: Base-Base interactions energy: -322.084 where: short stacking energy: -118.188 Base-Backbone interact. energy: 1.002 local terms energy: -109.270662 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.148462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.148462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.148462 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.004 local terms energy: -165.738565 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419632 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.632798 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -611.292299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377146 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.041 local terms energy: -162.329189 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.167573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568535 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -153.907443 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -595.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646839 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.000 local terms energy: -158.101020 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -52.104 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -580.229279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480366 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.617 local terms energy: -152.778206 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.991 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -507.060290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080951 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -146.772 Base-Backbone interact. energy: 2.840 local terms energy: -120.727067 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -499.464680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.464680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917565 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.053 local terms energy: -127.547088 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -493.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825111 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -141.267 Base-Backbone interact. energy: 2.047 local terms energy: -125.600813 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -448.483887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910235 (E_RNA) where: Base-Base interactions energy: -325.210 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.006 local terms energy: -128.725140 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 5.426 (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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -607.095649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.095649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183878 (E_RNA) where: Base-Base interactions energy: -449.661 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.002 local terms energy: -157.521117 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -608.675183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827278 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -169.678412 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.495 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -604.750584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302512 (E_RNA) where: Base-Base interactions energy: -449.103 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.244 local terms energy: -155.955077 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.334093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760746 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.006 local terms energy: -163.315801 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -588.843899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181131 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -149.472562 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.978 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: 257 Temperature: 1.150000 Total energy: -578.368303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618821 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.041 local terms energy: -147.520526 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.570 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -506.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654584 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.136 local terms energy: -135.893790 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.433 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -507.764844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559535 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.578 local terms energy: -136.718432 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -489.458406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.087162 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -136.729 Base-Backbone interact. energy: 6.243 local terms energy: -120.782245 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -35.118 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: 257 Temperature: 1.350000 Total energy: -432.314804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.314804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.238594 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -116.209 Base-Backbone interact. energy: 6.322 local terms energy: -120.665614 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 4.924 (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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -613.872853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.872853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979218 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.001 local terms energy: -167.020295 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.452678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524653 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.064 local terms energy: -159.003923 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298362 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -151.236158 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -587.084971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108635 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.059 local terms energy: -150.990387 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -577.152003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733375 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.374102 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862726 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -152.044341 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -513.918348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272444 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.010 local terms energy: -135.617721 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -518.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.474713 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -145.554 Base-Backbone interact. energy: 4.946 local terms energy: -141.222691 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -41.063 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -492.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.047109 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -137.322 Base-Backbone interact. energy: 1.205 local terms energy: -120.568467 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -456.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.020538 (E_RNA) where: Base-Base interactions energy: -351.655 where: short stacking energy: -123.847 Base-Backbone interact. energy: 3.468 local terms energy: -110.259508 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 2.007 (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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.075183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157870 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.001 local terms energy: -165.053078 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.185775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448210 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.007 local terms energy: -155.506683 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.575571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935579 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -166.442 Base-Backbone interact. energy: 0.640 local terms energy: -155.137265 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.592 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -574.660663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234616 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.591 local terms energy: -153.477548 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -578.595076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944746 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.003 local terms energy: -147.183772 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.292 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: 259 Temperature: 1.150000 Total energy: -566.750861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911044 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.002 local terms energy: -142.355261 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.893 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -523.021343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.021343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583795 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -149.935 Base-Backbone interact. energy: 1.676 local terms energy: -133.657019 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -38.774 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: 259 Temperature: 1.250000 Total energy: -504.842444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871652 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -138.400 Base-Backbone interact. energy: 0.309 local terms energy: -138.028901 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -498.178016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.938203 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.136 local terms energy: -126.872475 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.741 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -438.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.951763 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -113.843 Base-Backbone interact. energy: 3.106 local terms energy: -115.456836 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.979487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.979487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103980 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.004 local terms energy: -168.111404 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.273279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.707908 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.010 local terms energy: -167.651930 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.699 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.068200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525158 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.028 local terms energy: -156.939036 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.326 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.890702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509367 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -152.771994 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -588.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990512 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.123 local terms energy: -151.943714 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -574.086445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820382 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.003 local terms energy: -159.608100 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -523.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.032800 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -139.172 Base-Backbone interact. energy: 1.496 local terms energy: -132.183884 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -516.422768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943124 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -142.977 Base-Backbone interact. energy: 0.796 local terms energy: -121.672854 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.666 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -502.747986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.747986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321775 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.712 local terms energy: -134.835148 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -413.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.695240 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -110.564 Base-Backbone interact. energy: 2.249 local terms energy: -115.218154 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.309840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366591 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.000 local terms energy: -167.324151 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -595.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198803 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.050 local terms energy: -160.028455 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.405 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -604.081783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311855 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.007 local terms energy: -156.670828 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528451 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.289 local terms energy: -156.433792 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.506 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -585.654468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771640 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.109 local terms energy: -148.756262 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.523983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834759 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.006 local terms energy: -145.020768 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.514 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -511.440045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.897734 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -144.333 Base-Backbone interact. energy: 2.327 local terms energy: -125.090188 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -504.762252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.649560 (E_RNA) where: Base-Base interactions energy: -377.716 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.453 local terms energy: -129.480579 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.898 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -493.163159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.163159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023066 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.710 local terms energy: -128.656722 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -443.342789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.342789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.379543 (E_RNA) where: Base-Base interactions energy: -334.533 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.034 local terms energy: -110.812378 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.050387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447045 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.020 local terms energy: -158.747632 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.400 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347104 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.002 local terms energy: -157.844812 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -599.518626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.680364 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.157 local terms energy: -166.536002 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.398 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -595.077375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282502 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.011 local terms energy: -157.930800 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -572.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787515 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.000 local terms energy: -152.177697 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.635 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -583.410683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833012 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.158 local terms energy: -151.081607 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -525.223572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640679 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -143.492 Base-Backbone interact. energy: 2.141 local terms energy: -135.435697 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -39.379 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -510.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466029 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.335 local terms energy: -132.850101 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.780008 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.382 local terms energy: -135.708459 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.243 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -418.243028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.830135 (E_RNA) where: Base-Base interactions energy: -308.880 where: short stacking energy: -114.299 Base-Backbone interact. energy: 3.689 local terms energy: -121.042172 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -598.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699795 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.082 local terms energy: -157.785448 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.002 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -607.174726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281109 (E_RNA) where: Base-Base interactions energy: -450.031 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.000 local terms energy: -157.249228 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.434774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676237 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.122 local terms energy: -164.681003 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.184101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295907 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.042 local terms energy: -155.259803 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.187065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664259 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.122 local terms energy: -161.252914 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.055 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -540.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125050 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -145.691 Base-Backbone interact. energy: 3.385 local terms energy: -139.960510 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -569.291335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701244 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.012 local terms energy: -147.701282 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.288 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -520.685937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408961 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -133.502 Base-Backbone interact. energy: -2.541 local terms energy: -138.473587 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.331 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -503.530383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.365394 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.826 local terms energy: -143.623898 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -435.128869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.128869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.372500 (E_RNA) where: Base-Base interactions energy: -329.369 where: short stacking energy: -126.672 Base-Backbone interact. energy: 7.300 local terms energy: -115.303185 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.753 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.170021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477159 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.002 local terms energy: -172.183017 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.272898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467372 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -166.359 Base-Backbone interact. energy: 0.251 local terms energy: -156.950217 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.947216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168721 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.285434 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.153 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -595.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556747 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.122 local terms energy: -164.657266 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -50.601 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -587.955179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627079 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.102333 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -525.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341005 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -143.747 Base-Backbone interact. energy: -1.491 local terms energy: -147.999069 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -568.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483221 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -163.948 Base-Backbone interact. energy: 1.374 local terms energy: -134.142578 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.225 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -526.323386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.323386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.210905 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.152 local terms energy: -139.401984 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -505.126941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.126941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.744868 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -133.079 Base-Backbone interact. energy: -1.416 local terms energy: -132.516745 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -37.292 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -414.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.183337 (E_RNA) where: Base-Base interactions energy: -313.330 where: short stacking energy: -124.007 Base-Backbone interact. energy: 0.632 local terms energy: -109.485805 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.674436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926049 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.575 local terms energy: -162.436463 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.298627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879121 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.007 local terms energy: -153.154734 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.681 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.599408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.599408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904853 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.033 local terms energy: -152.596249 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -595.248211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843304 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.002 local terms energy: -160.006990 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -594.419630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899595 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.002 local terms energy: -157.392032 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.818 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -578.921792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424045 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.014 local terms energy: -151.176423 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -511.502532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.502532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888845 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.399 local terms energy: -130.302791 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -505.565977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089571 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -140.129 Base-Backbone interact. energy: 1.520 local terms energy: -129.466412 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -36.794 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -518.413871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042251 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -151.121 Base-Backbone interact. energy: 5.529 local terms energy: -121.891001 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -394.793023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.793023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.983830 (E_RNA) where: Base-Base interactions energy: -281.817 where: short stacking energy: -93.100 Base-Backbone interact. energy: 0.059 local terms energy: -117.225455 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -28.287 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.629320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.629320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.898457 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.008 local terms energy: -165.583950 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.737664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941701 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.289 local terms energy: -163.773136 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -602.585554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694450 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.086472 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -604.372113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537815 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.001 local terms energy: -166.726467 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -53.124 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -586.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957847 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.012 local terms energy: -154.371691 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -48.325 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -579.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.191563 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.002 local terms energy: -156.543347 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -523.354571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237113 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -146.566 Base-Backbone interact. energy: 0.016 local terms energy: -137.910147 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -486.919041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.919041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543493 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.260 local terms energy: -128.972804 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -513.661614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.661614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194583 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.548 local terms energy: -129.320423 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -40.492 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -406.584134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.584134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.682497 (E_RNA) where: Base-Base interactions energy: -302.309 where: short stacking energy: -97.830 Base-Backbone interact. energy: -1.252 local terms energy: -106.121268 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 3.098 (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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -618.202341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.202341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.410476 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.160 local terms energy: -170.499810 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.718 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.883934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108384 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.006 local terms energy: -158.860036 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -48.570 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -595.894363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194842 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.122 local terms energy: -162.336773 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -585.176327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507602 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.003 local terms energy: -148.858524 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.975706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512524 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.043 local terms energy: -164.249905 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -578.853792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267808 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.004 local terms energy: -146.132723 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -512.032153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.032153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415373 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.506 local terms energy: -140.785067 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.188 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -529.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420572 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -143.914 Base-Backbone interact. energy: 1.803 local terms energy: -146.759623 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.114 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -496.271956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246572 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -130.154 Base-Backbone interact. energy: 5.281 local terms energy: -137.273091 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -429.371494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.797584 (E_RNA) where: Base-Base interactions energy: -329.522 where: short stacking energy: -125.423 Base-Backbone interact. energy: 0.312 local terms energy: -110.587223 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 10.426 (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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.109072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564948 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.013 local terms energy: -162.046446 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.335667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446959 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.083 local terms energy: -157.655953 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -49.744 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.938323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064295 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.003 local terms energy: -160.848554 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.847 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -599.671241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847337 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.060 local terms energy: -157.398697 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.919 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.038043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410509 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.001 local terms energy: -148.513568 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -585.363181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445347 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.574 local terms energy: -154.660536 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.298 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -531.505675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245825 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -147.246 Base-Backbone interact. energy: 1.429 local terms energy: -136.863899 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -526.858063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525384 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.801 local terms energy: -136.481163 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.296 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -499.053199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.978412 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.124 local terms energy: -129.033228 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -420.754059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.754059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.883588 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -106.864 Base-Backbone interact. energy: 1.120 local terms energy: -113.471706 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.688872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.965316 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.892530 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.560 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.637329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039241 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.596872 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.659 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593256 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.264 local terms energy: -157.483883 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.904 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568701 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.003 local terms energy: -164.415999 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.644 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.419428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907338 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.046 local terms energy: -154.918807 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -589.359835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.359835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881395 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -166.185 Base-Backbone interact. energy: 1.379 local terms energy: -157.335003 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.503 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -532.672193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603704 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -150.236 Base-Backbone interact. energy: 2.092 local terms energy: -143.150511 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -40.849 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -505.385041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.385041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403388 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -142.709 Base-Backbone interact. energy: 1.189 local terms energy: -131.320677 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -529.473715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963069 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -151.428 Base-Backbone interact. energy: 4.842 local terms energy: -135.881974 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -41.770 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -422.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280487 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -110.367 Base-Backbone interact. energy: 0.936 local terms energy: -112.818845 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152547 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.003 local terms energy: -163.196401 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -610.351373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.064166 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.000 local terms energy: -168.276151 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.537 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751635 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.583180 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.831 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -599.858105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092423 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.126 local terms energy: -157.884461 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -586.193713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518607 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.122 local terms energy: -166.276865 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.205862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364267 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.002 local terms energy: -151.923508 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.769 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -524.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629065 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.975 local terms energy: -141.839827 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -517.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406058 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.612 local terms energy: -138.517924 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.948 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -502.210875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528027 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.026 local terms energy: -124.165403 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.013 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -439.676356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.676356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.516752 (E_RNA) where: Base-Base interactions energy: -340.025 where: short stacking energy: -129.027 Base-Backbone interact. energy: 0.073 local terms energy: -104.564828 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 4.840 (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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -617.502969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.502969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721033 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -177.178 Base-Backbone interact. energy: -0.005 local terms energy: -168.664843 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.804 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.259139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344537 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.004 local terms energy: -166.334193 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.183 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: 271 Temperature: 1.000000 Total energy: -591.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011388 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.402 local terms energy: -154.567869 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -604.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576801 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -161.563786 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.659 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -584.056793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693598 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -163.067 Base-Backbone interact. energy: 1.343 local terms energy: -152.769996 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -583.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803732 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.042 local terms energy: -160.238121 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -535.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.758107 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -140.592 Base-Backbone interact. energy: 1.232 local terms energy: -148.002508 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -509.939042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396839 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -144.080 Base-Backbone interact. energy: 3.728 local terms energy: -129.033784 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.458 (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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -502.909238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573380 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.104 local terms energy: -127.606939 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -430.074849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.189455 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.327 local terms energy: -96.422244 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.144332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291528 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.239 local terms energy: -160.626537 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.383 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.438592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451904 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.654673 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.974050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592633 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.436 local terms energy: -159.018336 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -596.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622597 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.049 local terms energy: -155.938179 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.593272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035471 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -159.381792 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.911 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -587.735673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890194 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -162.495 Base-Backbone interact. energy: 0.479 local terms energy: -155.383551 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -531.760032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.539872 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -150.569 Base-Backbone interact. energy: 2.509 local terms energy: -137.952464 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -520.176314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.388543 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.464 local terms energy: -133.821456 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 1.212 (S_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: 272 Temperature: 1.300000 Total energy: -498.558840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.558840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284515 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.564 local terms energy: -130.596722 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -38.645 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -492.934782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843043 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.142 local terms energy: -118.117667 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.155 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.157767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.157767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.418157 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.002 local terms energy: -162.342486 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.856 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -595.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794417 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.238 local terms energy: -150.836139 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.958 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: 273 Temperature: 1.000000 Total energy: -589.675591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061698 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.006 local terms energy: -154.807571 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -593.510691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738241 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.243 local terms energy: -156.052543 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.848 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -584.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406612 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.289 local terms energy: -157.730234 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.173849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515047 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.295 local terms energy: -153.637767 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -516.678760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414187 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -139.327 Base-Backbone interact. energy: -1.416 local terms energy: -133.873180 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -520.950450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.568010 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -144.012 Base-Backbone interact. energy: 0.099 local terms energy: -127.140301 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -520.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.426031 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.798 local terms energy: -128.032298 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -501.249887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.164948 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -140.273 Base-Backbone interact. energy: 1.829 local terms energy: -127.365945 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.919 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.767095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969005 (E_RNA) where: Base-Base interactions energy: -450.313 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.000 local terms energy: -158.655467 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.220511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528753 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.002 local terms energy: -161.520676 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.427007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653086 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.043 local terms energy: -154.498112 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.486 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -596.448727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005871 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.250 local terms energy: -166.858555 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -568.664781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945869 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -154.511 Base-Backbone interact. energy: 0.481 local terms energy: -153.255031 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -584.774153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291914 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.290 local terms energy: -158.745387 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.560 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -533.400928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.129210 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -145.476 Base-Backbone interact. energy: -1.095 local terms energy: -138.666774 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -505.184542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.359160 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.395 local terms energy: -131.333975 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -502.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061160 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.775 local terms energy: -134.559111 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -482.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.924245 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -136.083 Base-Backbone interact. energy: 4.115 local terms energy: -115.864710 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.642354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.642354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.902337 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.001 local terms energy: -163.547409 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.510237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611217 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.243 local terms energy: -168.630374 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -595.220652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716028 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.003 local terms energy: -156.364989 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -586.220409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411557 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.043 local terms energy: -152.552896 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860909 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.173 local terms energy: -146.775414 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.125 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.804470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945734 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -147.342474 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.324 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977120 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.505 local terms energy: -136.542973 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -507.308300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.571994 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -140.399 Base-Backbone interact. energy: -1.070 local terms energy: -128.078290 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -494.089044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.089044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394134 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.377 local terms energy: -130.386127 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -491.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414742 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -126.384 Base-Backbone interact. energy: -0.039 local terms energy: -133.613902 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.710217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792662 (E_RNA) where: Base-Base interactions energy: -450.560 where: short stacking energy: -172.714 Base-Backbone interact. energy: 0.367 local terms energy: -161.599402 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.162453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354624 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.709808 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.561780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737731 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.010 local terms energy: -162.722123 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.721 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: 276 Temperature: 1.050000 Total energy: -589.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465333 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.575 local terms energy: -158.501779 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -589.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375979 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.647767 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -578.010420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526335 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.013 local terms energy: -160.040782 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -51.965 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -516.650491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209752 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.256 local terms energy: -131.041493 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -520.014892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.725986 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -143.794 Base-Backbone interact. energy: 2.695 local terms energy: -137.894236 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -480.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720958 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -130.443 Base-Backbone interact. energy: 0.365 local terms energy: -119.128288 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -485.180640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.497761 (E_RNA) where: Base-Base interactions energy: -355.552 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.416 local terms energy: -130.529402 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.305215 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.575 local terms energy: -166.566590 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.337 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: 277 Temperature: 0.950000 Total energy: -603.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172999 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.291 local terms energy: -168.843164 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.105 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: 277 Temperature: 1.000000 Total energy: -603.665147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062437 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.005 local terms energy: -157.612912 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -596.395617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892654 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.002 local terms energy: -168.805964 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.776 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -569.641528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.641528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867542 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.012 local terms energy: -146.836727 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -44.911 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: 277 Temperature: 1.150000 Total energy: -586.464638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500645 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.002 local terms energy: -155.826690 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -517.125889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861429 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.941 local terms energy: -135.381347 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -509.831881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.831881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567849 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -143.729 Base-Backbone interact. energy: 0.948 local terms energy: -133.140618 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -42.078 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -470.856326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.856326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396151 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -128.666 Base-Backbone interact. energy: -1.017 local terms energy: -117.094574 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -497.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.271932 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.324 local terms energy: -118.272082 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.730 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.287287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695644 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.041 local terms energy: -157.267823 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.610 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -609.357010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.720187 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -169.535 Base-Backbone interact. energy: 0.054 local terms energy: -170.165946 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.964 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -606.100199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311865 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.002 local terms energy: -160.558816 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.455 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -583.309566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510850 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.002 local terms energy: -157.027701 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -590.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.095739 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -168.935 Base-Backbone interact. energy: 0.482 local terms energy: -160.461924 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -50.390 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.337824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558032 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.005 local terms energy: -140.671084 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.718 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -511.684442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619261 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.620 local terms energy: -129.705753 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -507.539472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661732 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.342 local terms energy: -139.749513 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -508.803627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557858 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -141.891 Base-Backbone interact. energy: 2.147 local terms energy: -126.463366 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -447.265549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425857 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.768 local terms energy: -122.026040 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -40.124 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.677765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.883468 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.002 local terms energy: -165.632053 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.278 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -616.333674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.333674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.559445 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.000 local terms energy: -159.280826 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -49.935 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -602.022040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235464 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.002 local terms energy: -154.319746 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.180 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -581.998434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340218 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.289226 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.356 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.350021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607918 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.015 local terms energy: -144.673380 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -48.380 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: 279 Temperature: 1.150000 Total energy: -576.675121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784352 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.045 local terms energy: -151.226423 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -493.973846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249755 (E_RNA) where: Base-Base interactions energy: -366.258 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.510 local terms energy: -131.737570 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -511.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.963329 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -142.973 Base-Backbone interact. energy: 2.584 local terms energy: -132.003946 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -515.323856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.323856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104493 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.020 local terms energy: -139.853647 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -457.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.753486 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -121.788 Base-Backbone interact. energy: 2.330 local terms energy: -115.121407 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -33.008 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: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -618.185386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.660591 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.004 local terms energy: -171.887257 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.289835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457140 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.022 local terms energy: -155.914115 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -46.809 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.147787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337002 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.156 local terms energy: -158.554533 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.423032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873564 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.650553 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -574.979978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222084 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.004 local terms energy: -145.509490 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -577.574352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140835 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.002 local terms energy: -148.917262 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.682 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -513.507617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.507617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.160186 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -149.616 Base-Backbone interact. energy: 0.937 local terms energy: -129.226091 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -487.655367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.655367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.199258 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.066 local terms energy: -120.949525 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -509.573010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.573010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604786 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.052 local terms energy: -124.608962 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -445.594746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.594746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.074171 (E_RNA) where: Base-Base interactions energy: -344.232 where: short stacking energy: -124.597 Base-Backbone interact. energy: 2.090 local terms energy: -108.070965 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -618.895887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.895887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.048877 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.003 local terms energy: -168.083474 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.104 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -611.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.989382 (E_RNA) where: Base-Base interactions energy: -447.207 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.780860 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -588.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203733 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.057 local terms energy: -158.733922 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.356646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590788 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.131 local terms energy: -160.113051 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769540 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.003 local terms energy: -161.881478 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.623 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101935 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.046 local terms energy: -145.898193 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.569 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -524.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.556465 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.447 local terms energy: -135.246879 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -41.890 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -514.171169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.171169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033295 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -151.413 Base-Backbone interact. energy: -1.413 local terms energy: -131.196770 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -498.046739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.046739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152211 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -141.763 Base-Backbone interact. energy: 8.423 local terms energy: -130.329880 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -454.786824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.702880 (E_RNA) where: Base-Base interactions energy: -333.837 where: short stacking energy: -123.061 Base-Backbone interact. energy: 1.168 local terms energy: -127.520313 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -618.785244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816362 (E_RNA) where: Base-Base interactions energy: -445.861 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.279 local terms energy: -172.675840 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -607.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348638 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.002 local terms energy: -167.079850 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -602.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498707 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.075 local terms energy: -157.900470 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.046893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463878 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.010 local terms energy: -154.564852 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -575.032565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164156 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.003 local terms energy: -152.333911 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -580.097814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385556 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.005 local terms energy: -149.225410 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.865 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -512.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.896447 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.270 local terms energy: -138.541978 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -515.344990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570779 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -145.303 Base-Backbone interact. energy: 4.506 local terms energy: -129.489630 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -500.982524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009853 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.133 local terms energy: -127.407400 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -454.891016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.891016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908399 (E_RNA) where: Base-Base interactions energy: -331.979 where: short stacking energy: -124.301 Base-Backbone interact. energy: 2.740 local terms energy: -135.099833 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373251 (E_RNA) where: Base-Base interactions energy: -447.547 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.002 local terms energy: -166.824158 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.050414 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.041 local terms energy: -167.399802 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.126 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: 283 Temperature: 1.000000 Total energy: -589.510183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588483 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.012 local terms energy: -161.768257 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.645625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767801 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.243 local terms energy: -158.061892 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.293522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497331 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.001 local terms energy: -153.278758 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -574.747783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009253 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.049 local terms energy: -160.111599 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.963 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -521.396132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440790 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.076 local terms energy: -127.657728 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -505.453029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171722 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -143.567 Base-Backbone interact. energy: 0.680 local terms energy: -127.439604 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -517.268049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471695 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.421 local terms energy: -130.633034 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.888 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -444.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951054 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.652 local terms energy: -106.263573 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.014133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.014133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183918 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.000 local terms energy: -167.497999 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -605.150594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352633 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.001 local terms energy: -158.461073 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.605 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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -594.985946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073706 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.043 local terms energy: -153.677718 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -581.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205254 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.002 local terms energy: -155.677670 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -569.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162166 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.068 local terms energy: -139.813193 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -574.908533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.966617 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.031 local terms energy: -144.575953 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -520.295248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.860593 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -141.850 Base-Backbone interact. energy: 0.437 local terms energy: -142.276670 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -515.741098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.741098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601782 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -147.408 Base-Backbone interact. energy: 3.028 local terms energy: -136.623492 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -513.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703059 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -141.518 Base-Backbone interact. energy: 0.105 local terms energy: -136.223311 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -40.229 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -470.792932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.567275 (E_RNA) where: Base-Base interactions energy: -345.738 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.353 local terms energy: -134.475990 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 9.774 (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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.184124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223418 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.001 local terms energy: -162.541413 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -605.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129485 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.042 local terms energy: -164.582556 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -601.313643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935356 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.823555 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.846078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232591 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.164 local terms energy: -155.827843 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.837214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893699 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.585 local terms energy: -154.314989 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.867 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.987170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382830 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -164.826 Base-Backbone interact. energy: 0.085 local terms energy: -149.262493 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.611 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -523.292569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.232966 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.263 local terms energy: -144.475596 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -512.105432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274069 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.070 local terms energy: -133.604754 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -499.536090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.581854 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.027 local terms energy: -125.450677 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -467.537147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.537147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.062259 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.217 local terms energy: -118.643080 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -617.026185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.026185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.077554 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.001 local terms energy: -169.992268 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -609.632683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827369 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -167.552474 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.799 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -596.877572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094586 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.000 local terms energy: -153.863817 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.290 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: 286 Temperature: 1.050000 Total energy: -586.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400111 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.122 local terms energy: -160.443898 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.840 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -592.941067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113927 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -155.939550 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.704 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -568.662390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001344 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.025 local terms energy: -147.043161 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.445 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: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -524.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874240 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -146.946 Base-Backbone interact. energy: 2.309 local terms energy: -140.648539 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -506.518367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217500 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.043 local terms energy: -136.097773 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.739 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -493.119925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.821401 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -140.652 Base-Backbone interact. energy: 1.124 local terms energy: -130.354557 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 7.701 (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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -483.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.315978 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -131.788 Base-Backbone interact. energy: 3.429 local terms energy: -119.032686 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -40.968 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -614.719816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.719816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798624 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.122 local terms energy: -165.962879 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.605799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888978 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.083 local terms energy: -163.393071 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.710 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772504 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.211 local terms energy: -156.089842 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.657 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -593.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185792 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.042 local terms energy: -159.263594 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -586.479299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833183 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.000 local terms energy: -159.620824 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.535989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827153 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.039 local terms energy: -149.271459 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -531.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164517 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.276 local terms energy: -141.621194 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -41.167 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -521.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565808 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.794 local terms energy: -128.633718 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -516.077590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.077590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837546 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.154 local terms energy: -127.830940 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -37.893 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -507.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449351 (E_RNA) where: Base-Base interactions energy: -365.208 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.620 local terms energy: -144.621865 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.754768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945519 (E_RNA) where: Base-Base interactions energy: -448.677 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.405 local terms energy: -161.862976 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -605.830672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112624 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.016 local terms energy: -166.273575 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -604.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376732 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.002 local terms energy: -162.656844 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.574 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.932700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389142 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.028 local terms energy: -153.397815 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.956 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.419021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521935 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -147.067202 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -581.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475765 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.006 local terms energy: -152.787680 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.672 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -518.557146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552661 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.029 local terms energy: -131.119700 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -38.452 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -526.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236471 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.251 local terms energy: -127.139066 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -42.040 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -522.233421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232281 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -143.578 Base-Backbone interact. energy: 0.798 local terms energy: -136.220742 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -489.640540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.640540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.596050 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -137.072 Base-Backbone interact. energy: 2.304 local terms energy: -124.956749 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.662 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.554762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783851 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.001 local terms energy: -166.722184 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -606.567482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706854 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -169.069872 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -603.124715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740894 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.403 local terms energy: -162.617471 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.865 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.253242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474382 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.000 local terms energy: -157.440138 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.236 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -581.827456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214264 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.042 local terms energy: -162.921111 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.427 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -579.653923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989200 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.003 local terms energy: -145.085066 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -47.803 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -535.692700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353102 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.753 local terms energy: -138.045544 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.383 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -528.271025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.959250 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.513 local terms energy: -135.710136 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -504.634916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220850 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.153 local terms energy: -138.446295 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -39.837 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -493.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557775 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.592 local terms energy: -124.552338 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 3.983 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -613.739719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915664 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.000 local terms energy: -172.274864 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.082856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233288 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.000 local terms energy: -161.183225 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.031617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345243 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.002 local terms energy: -157.934359 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.695 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -594.443892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600706 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.127 local terms energy: -159.946400 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -585.507970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161399 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.003 local terms energy: -156.399656 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.280 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -571.291459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913863 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.001 local terms energy: -148.311159 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.077 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -527.081461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970881 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.854 local terms energy: -135.746413 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -518.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.923259 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -145.310 Base-Backbone interact. energy: 2.912 local terms energy: -132.586088 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.965 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -526.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381034 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -147.664 Base-Backbone interact. energy: 0.313 local terms energy: -131.494977 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -495.893034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208524 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -144.906 Base-Backbone interact. energy: 0.501 local terms energy: -116.986776 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.448160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.448160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682134 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.000 local terms energy: -161.912862 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -608.777401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868264 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.004 local terms energy: -160.692083 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.706986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892006 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.002 local terms energy: -157.199330 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.867 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.205676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302498 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.125 local terms energy: -157.182309 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.882 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -593.853297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977903 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.655 local terms energy: -155.666590 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.912 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283772 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.007 local terms energy: -146.066556 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -47.005 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -529.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.542930 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.292 local terms energy: -137.139834 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -518.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344504 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -141.881 Base-Backbone interact. energy: 0.531 local terms energy: -137.894801 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -545.818203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559857 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.327 local terms energy: -143.979278 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -39.793 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -491.470644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.470644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300772 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.984 local terms energy: -127.720970 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -612.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954012 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -163.511881 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.322595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809551 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.004 local terms energy: -159.159994 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.715 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.604763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882837 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.041 local terms energy: -156.963545 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -51.793 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -595.580962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808658 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.559 local terms energy: -156.697593 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.196 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -573.791849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072497 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.041 local terms energy: -156.296206 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.306 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: 292 Temperature: 1.150000 Total energy: -575.217115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462058 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.000 local terms energy: -153.273339 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.460 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -521.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376024 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.132 local terms energy: -140.645560 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.621 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -505.586871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397105 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -134.418 Base-Backbone interact. energy: 2.193 local terms energy: -143.376646 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -521.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016621 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.038 local terms energy: -138.664189 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.819 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -491.584487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.492343 (E_RNA) where: Base-Base interactions energy: -370.522 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.566 local terms energy: -123.404810 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -41.561 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: 293 Temperature: 0.900000 Total energy: -618.322984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.322984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.429697 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -173.551099 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -608.791670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796292 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.003 local terms energy: -166.310503 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -600.006849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090305 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.412 local terms energy: -163.261108 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.410 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -602.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.712873 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.200 local terms energy: -159.536968 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.574838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640448 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.768941 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.789 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -582.896632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268362 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.157 local terms energy: -149.094694 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -524.643675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657668 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.194 local terms energy: -142.286528 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -535.075616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311398 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -144.579 Base-Backbone interact. energy: 0.715 local terms energy: -132.004862 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.005 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -506.263446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171407 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -138.835 Base-Backbone interact. energy: 1.595 local terms energy: -135.739560 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.451 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -487.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736419 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -134.310 Base-Backbone interact. energy: 2.728 local terms energy: -131.597418 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -611.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091415 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.003 local terms energy: -169.643582 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.899 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -606.617613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878461 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.948989 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.663 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -603.869692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043405 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -166.391960 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -594.080034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269147 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.360 local terms energy: -164.056857 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.151 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.095805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603576 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.007 local terms energy: -143.437671 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -576.811646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191047 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.880187 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.538517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922868 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -157.936 Base-Backbone interact. energy: 1.707 local terms energy: -150.829223 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -46.753 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.350723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.350723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865965 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -138.925 Base-Backbone interact. energy: 3.111 local terms energy: -130.816926 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -492.679412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.679412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.923404 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.585 local terms energy: -130.270040 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -40.021 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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -488.243031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492475 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -132.859 Base-Backbone interact. energy: 0.965 local terms energy: -123.906308 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.265127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351208 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.002 local terms energy: -165.721846 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.587 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.272600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017212 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.002 local terms energy: -160.941096 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.548 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -602.237386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501755 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.211 local terms energy: -159.824466 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -604.104418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372731 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.003 local terms energy: -156.421966 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.130339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236165 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -152.295683 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.208 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -581.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123366 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.003 local terms energy: -154.409897 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.514 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -569.820112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276489 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.002 local terms energy: -146.295819 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.736 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: 295 Temperature: 1.250000 Total energy: -489.920557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719141 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.694 local terms energy: -130.195538 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -36.355 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -518.031283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401307 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -152.194 Base-Backbone interact. energy: 5.231 local terms energy: -142.526413 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.370 (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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -477.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.596211 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.256 local terms energy: -133.598115 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.347334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460678 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.041 local terms energy: -165.796404 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.010 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: 296 Temperature: 0.950000 Total energy: -613.634866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.634866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074401 (E_RNA) where: Base-Base interactions energy: -445.297 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.125 local terms energy: -168.652568 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -597.853361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974337 (E_RNA) where: Base-Base interactions energy: -443.904 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.627 local terms energy: -153.442445 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -590.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938693 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.017 local terms energy: -154.298787 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.385 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907038 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -152.940311 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -569.736034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157422 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.126 local terms energy: -144.868386 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.514 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -570.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439973 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.002 local terms energy: -153.354760 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -501.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822091 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.738 local terms energy: -134.617155 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -501.854311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.854311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161001 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -136.422 Base-Backbone interact. energy: 1.606 local terms energy: -129.372860 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -497.475432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.534621 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -143.842 Base-Backbone interact. energy: 4.590 local terms energy: -113.445551 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.005953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145663 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.001 local terms energy: -169.407482 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.071 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: 297 Temperature: 0.950000 Total energy: -610.912952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030559 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.002 local terms energy: -170.940410 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.918 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -599.516258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777199 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -169.282 Base-Backbone interact. energy: 1.740 local terms energy: -159.534070 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -592.349687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.349687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383491 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.124 local terms energy: -153.221924 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.207938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376733 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.000 local terms energy: -151.684637 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -574.191897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352077 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.166 local terms energy: -147.558358 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -49.921 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -569.355830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529889 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.004 local terms energy: -148.842641 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -51.324 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -504.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669332 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -137.430 Base-Backbone interact. energy: 0.665 local terms energy: -123.376346 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -35.294 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -478.564580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.564580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608635 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.625 local terms energy: -116.196134 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -34.808 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -493.038190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.038190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575356 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.958 local terms energy: -119.075411 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. 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: -613.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551704 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -165.190091 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -52.088 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: 298 Temperature: 0.950000 Total energy: -618.416364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.416364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.667485 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.241 local terms energy: -170.115143 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.525 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -592.088975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439243 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.001 local terms energy: -152.456929 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -50.295 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -594.951738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424853 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.005 local terms energy: -158.149910 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -592.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102008 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.697041 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.585833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075724 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.005 local terms energy: -147.105918 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.530 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -566.710290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930787 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.292 local terms energy: -142.270178 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.904 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -514.311876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922541 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -139.675 Base-Backbone interact. energy: 4.300 local terms energy: -137.383637 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -491.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231758 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -139.072 Base-Backbone interact. energy: 4.119 local terms energy: -120.819619 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -37.059 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: 298 Temperature: 1.350000 Total energy: -494.803728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591149 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.199 local terms energy: -121.724980 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.787 (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: 299 Temperature: 0.900000 Total energy: -610.292687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557740 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -171.745 Base-Backbone interact. energy: 0.838 local terms energy: -163.760045 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830212 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.223 local terms energy: -163.856751 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.529 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: 299 Temperature: 1.000000 Total energy: -612.901668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.128552 (E_RNA) where: Base-Base interactions energy: -451.820 where: short stacking energy: -176.758 Base-Backbone interact. energy: -0.002 local terms energy: -161.546464 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -596.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793882 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.284 local terms energy: -165.639523 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.812 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.695525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768188 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.001 local terms energy: -143.832808 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -45.769 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.968917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101595 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.010 local terms energy: -152.612652 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.573 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.372928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854316 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.004 local terms energy: -144.716828 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.905 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -512.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284730 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.141 local terms energy: -129.239864 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.123 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -496.412405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.412405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309826 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.288 local terms energy: -139.445967 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -502.590254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656732 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.585 local terms energy: -135.740484 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -616.400236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.400236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.574652 (E_RNA) where: Base-Base interactions energy: -450.144 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.007 local terms energy: -166.423419 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -607.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302579 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.156 local terms energy: -162.024677 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.565 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -606.085608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.085608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241963 (E_RNA) where: Base-Base interactions energy: -451.606 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.043 local terms energy: -154.592552 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -596.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366279 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.012 local terms energy: -157.492092 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.062700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293804 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.006 local terms energy: -155.622497 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.421 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -579.876750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105604 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -139.175092 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -571.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663889 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.042 local terms energy: -144.162969 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -47.962 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -517.571588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634418 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -144.737 Base-Backbone interact. energy: 0.020 local terms energy: -131.693374 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.589 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -487.594580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681276 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.808 local terms energy: -120.702111 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -475.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.098570 (E_RNA) where: Base-Base interactions energy: -347.801 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.628 local terms energy: -131.669588 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -622.235187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.235187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.635775 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.156 local terms energy: -169.212625 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -601.086898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625351 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.211 local terms energy: -157.403182 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -608.447500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575644 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.380716 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -593.115828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405136 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.149 local terms energy: -153.988405 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.336249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697973 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.063 local terms energy: -153.389680 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.407 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: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -572.577085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.577085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634359 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.001 local terms energy: -140.722547 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.541 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.678840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140307 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -144.678660 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -526.607452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695558 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -143.518 Base-Backbone interact. energy: 0.011 local terms energy: -138.628288 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -470.661221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.661221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.324691 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.419 local terms energy: -113.128551 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -493.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910419 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.052 local terms energy: -131.847296 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -614.138465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.138465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173743 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.000 local terms energy: -169.674094 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -612.180693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.333468 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.001 local terms energy: -166.424080 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.835 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -595.839273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396169 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.002 local terms energy: -161.276071 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -595.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549838 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.012 local terms energy: -159.224173 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -582.769906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820156 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.198 local terms energy: -158.530674 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.219 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.423216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485350 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -158.401 Base-Backbone interact. energy: 0.782 local terms energy: -159.723776 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -539.989061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520395 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.061 local terms energy: -145.000278 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955806 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.009 local terms energy: -141.106433 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.918 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -487.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568561 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -133.499 Base-Backbone interact. energy: 0.711 local terms energy: -127.225923 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -497.128619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305783 (E_RNA) where: Base-Base interactions energy: -369.233 where: short stacking energy: -131.044 Base-Backbone interact. energy: 0.409 local terms energy: -133.482193 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -615.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.929352 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.671 local terms energy: -165.242991 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -607.439157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644602 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.003 local terms energy: -164.294304 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -600.674951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286244 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.242 local terms energy: -175.514899 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -51.516 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -598.157910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467428 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.122 local terms energy: -161.160020 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.984515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146504 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.005 local terms energy: -151.786463 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.804 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -580.387840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939348 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.002 local terms energy: -155.805012 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -523.190015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433692 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.268 local terms energy: -134.776030 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761256 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.003 local terms energy: -144.987364 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.241 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -481.899638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.899638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032404 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -137.177 Base-Backbone interact. energy: 5.548 local terms energy: -126.183412 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -490.021851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760009 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -132.512 Base-Backbone interact. energy: 0.267 local terms energy: -127.588219 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -614.133518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.133518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286259 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -167.729992 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.952591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369520 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.041 local terms energy: -160.845360 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.291 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473776 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.007 local terms energy: -150.268218 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.054 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094206 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.433415 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -598.407671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670323 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -165.571 Base-Backbone interact. energy: 0.932 local terms energy: -172.236148 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.525851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853247 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.004 local terms energy: -145.140795 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.135965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639819 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -153.448284 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.022 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -512.357809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412019 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -140.731 Base-Backbone interact. energy: 1.350 local terms energy: -131.290716 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -498.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.542870 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -132.313 Base-Backbone interact. energy: 0.592 local terms energy: -130.243140 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -505.310463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443566 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.136 local terms energy: -138.240188 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.301 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.942718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.942718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.204693 (E_RNA) where: Base-Base interactions energy: -461.122 where: short stacking energy: -180.538 Base-Backbone interact. energy: -0.001 local terms energy: -154.081881 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.170954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.170954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330995 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.002 local terms energy: -155.091172 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.924 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -602.355066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639562 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.001 local terms energy: -165.169081 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -595.890427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556672 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.000 local terms energy: -160.201348 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -580.981993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325588 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.020 local terms energy: -149.307560 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -50.858 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -584.728989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914956 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.151 local terms energy: -162.322379 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.430 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -569.019423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319853 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.401 local terms energy: -142.964117 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.283 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -527.338234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.338234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227030 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -143.381 Base-Backbone interact. energy: 5.182 local terms energy: -135.208360 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -498.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650492 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -142.189 Base-Backbone interact. energy: 6.676 local terms energy: -114.238362 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -488.552311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321412 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -131.283 Base-Backbone interact. energy: 0.999 local terms energy: -128.156092 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -37.483 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -604.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375929 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -160.971331 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -47.652 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: 306 Temperature: 0.950000 Total energy: -606.156610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.156610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292388 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.002 local terms energy: -159.029359 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -601.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353128 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.043 local terms energy: -164.428515 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -596.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077230 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.001 local terms energy: -166.937746 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.173 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -588.694404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849497 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.024995 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.879209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437665 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.245 local terms energy: -145.653926 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -580.140657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433956 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.800397 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.301 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -525.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636108 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.930 local terms energy: -131.284775 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -504.618160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.618160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.973726 (E_RNA) where: Base-Base interactions energy: -372.787 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.934 local terms energy: -135.252959 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 4.356 (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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -494.037793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.037793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701239 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -135.615 Base-Backbone interact. energy: -1.622 local terms energy: -128.014539 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -615.070706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162247 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.010 local terms energy: -166.451717 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -614.112842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192777 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.000 local terms energy: -171.515326 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -48.485 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -614.002911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.002911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.131217 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.000 local terms energy: -170.764770 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -51.288 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -595.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633205 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.013 local terms energy: -160.700813 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -595.631791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809408 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.044 local terms energy: -162.078990 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.369 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -565.763804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.763804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155697 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -154.769 Base-Backbone interact. energy: 0.166 local terms energy: -144.598343 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -48.911 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -576.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358478 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.012 local terms energy: -148.125321 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -498.321568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.321568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.580731 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -139.016 Base-Backbone interact. energy: 0.948 local terms energy: -125.466575 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -510.138815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.138815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722541 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.086 local terms energy: -123.297105 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -40.972 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -492.134625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375150 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.758 local terms energy: -129.459021 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.554375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117598 (E_RNA) where: Base-Base interactions energy: -449.803 where: short stacking energy: -178.506 Base-Backbone interact. energy: -0.002 local terms energy: -166.313058 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.180 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.773577 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.043709 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.768060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019929 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.123 local terms energy: -164.368245 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -601.166436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516317 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.000 local terms energy: -159.455150 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.536 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.911375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278361 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.003 local terms energy: -151.522709 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -50.362 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -573.823480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140428 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.007 local terms energy: -160.279220 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.626 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -573.109701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730516 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.002 local terms energy: -152.502666 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -508.475674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.475674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269928 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.478 local terms energy: -135.472542 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -500.078964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705386 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -136.962 Base-Backbone interact. energy: 5.093 local terms energy: -123.803458 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -518.145298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730392 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -143.427 Base-Backbone interact. energy: 1.344 local terms energy: -130.645959 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.866736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098547 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.041559 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.544 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.398317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077619 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.005 local terms energy: -166.890965 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -51.207 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -604.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194390 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.003 local terms energy: -162.710194 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.751 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.533420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032074 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.002 local terms energy: -151.562985 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -593.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343537 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.000 local terms energy: -159.082911 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.557 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -576.772737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187396 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.001 local terms energy: -145.134447 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -580.875393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373730 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.027 local terms energy: -157.269862 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.936 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -506.614141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.614141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.980582 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -142.000 Base-Backbone interact. energy: 1.725 local terms energy: -131.832675 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -519.287757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.490150 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -141.042 Base-Backbone interact. energy: 0.573 local terms energy: -127.392370 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -40.844 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -507.921457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.921457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563518 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -136.934 Base-Backbone interact. energy: 1.048 local terms energy: -131.887567 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -612.404412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.404412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.653840 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.004 local terms energy: -167.832209 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732577 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.122 local terms energy: -165.402761 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.250 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -598.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251748 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.157 local terms energy: -163.225354 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.823866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298383 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.181273 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.056 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -592.591659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787195 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.002 local terms energy: -152.457179 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869501 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.000 local terms energy: -149.915079 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.981 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -573.994329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539466 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -149.388600 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -510.808178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552574 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -141.827 Base-Backbone interact. energy: -1.055 local terms energy: -124.020966 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -510.077315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098533 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -138.920 Base-Backbone interact. energy: 3.811 local terms energy: -131.339024 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -487.552493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.552493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723584 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.689 local terms energy: -129.858100 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579551 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.280 local terms energy: -169.467906 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.134218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785443 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.554510 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.844749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028030 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.000 local terms energy: -165.142665 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -596.436726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684162 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.000 local terms energy: -158.987576 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.968 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.279214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492365 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.003 local terms energy: -154.249244 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.173520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311538 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.122632 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -569.077245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308118 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.057 local terms energy: -150.201910 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.007 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -519.406958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.406958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289339 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.240 local terms energy: -130.016340 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -35.898 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -490.353700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925650 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.127 local terms energy: -126.895964 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -502.390596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452722 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -143.639 Base-Backbone interact. energy: 1.497 local terms energy: -129.325799 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.484914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812429 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -169.352 Base-Backbone interact. energy: 0.056 local terms energy: -166.939693 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.721 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -610.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223899 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.000 local terms energy: -166.276900 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -603.827579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945560 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.000 local terms energy: -168.928916 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -588.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813153 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.715 local terms energy: -156.952886 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -45.440 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: 312 Temperature: 1.100000 Total energy: -571.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243270 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.001 local terms energy: -146.858889 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -47.143 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.828638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218156 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.002 local terms energy: -146.422628 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391591 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.011 local terms energy: -155.103581 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -484.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729160 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -137.138 Base-Backbone interact. energy: 1.419 local terms energy: -124.206166 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.914 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -528.935457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.935457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515923 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -156.179 Base-Backbone interact. energy: 5.141 local terms energy: -136.040815 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -506.657318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676867 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -144.165 Base-Backbone interact. energy: 0.331 local terms energy: -124.317622 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.189950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.189950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.320978 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.002 local terms energy: -162.707419 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -605.197192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.385377 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.000 local terms energy: -166.126703 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -602.500401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710475 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -161.441486 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.423 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.832202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190898 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.923 Base-Backbone interact. energy: 0.080 local terms energy: -157.776518 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.005 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.008811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243282 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -158.594 Base-Backbone interact. energy: -1.094 local terms energy: -159.304431 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.438 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.800273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071124 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.214 local terms energy: -147.214445 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -565.034590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548521 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.004 local terms energy: -149.591838 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -535.855599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087605 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.118 local terms energy: -139.579184 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -475.018353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062372 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -139.014 Base-Backbone interact. energy: 2.283 local terms energy: -109.782810 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.960 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -489.310522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.310522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890824 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -135.377 Base-Backbone interact. energy: 1.716 local terms energy: -126.374097 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.404 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.464859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533895 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.741721 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000538 (E_RNA) where: Base-Base interactions energy: -448.654 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.004 local terms energy: -159.343473 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869902 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.002 local terms energy: -171.909066 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -593.396569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656511 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.124 local terms energy: -153.006409 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.651 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: 314 Temperature: 1.100000 Total energy: -588.648644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918554 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.290 local terms energy: -161.345635 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.016345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924685 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -152.453928 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -538.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815133 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -144.493 Base-Backbone interact. energy: 1.172 local terms energy: -138.318534 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -553.870817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101378 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.004 local terms energy: -137.610656 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.161862 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.384 local terms energy: -130.733315 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -457.640858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.473082 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.361 local terms energy: -126.316781 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -614.910853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961418 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.014 local terms energy: -166.968262 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.973451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886012 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -168.463 Base-Backbone interact. energy: 0.535 local terms energy: -158.807116 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.889 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -595.515130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557841 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.001 local terms energy: -150.547579 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.404 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.025145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172725 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.004 local terms energy: -156.966873 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.050 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660061 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -157.389 Base-Backbone interact. energy: 0.405 local terms energy: -150.785352 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -582.599358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.599358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562829 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.633681 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -544.182877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716852 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -152.376 Base-Backbone interact. energy: 1.191 local terms energy: -143.459436 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -42.830 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: 315 Temperature: 1.250000 Total energy: -509.752630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511756 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.536 local terms energy: -139.748706 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 2.759 (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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -558.527545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711308 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.245 local terms energy: -136.794774 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -446.293518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.381414 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.156 local terms energy: -109.792153 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.173527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434068 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.002 local terms energy: -166.159731 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -600.571950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678861 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.013 local terms energy: -162.686755 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -598.614102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.614102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735220 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.001 local terms energy: -157.206315 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -593.207739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381534 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.008 local terms energy: -157.062662 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.345791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652162 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.006 local terms energy: -143.723885 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -584.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343528 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.175 local terms energy: -153.710269 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.740 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -542.352635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.352635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.137762 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -155.216 Base-Backbone interact. energy: 0.129 local terms energy: -134.865371 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -498.652665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854754 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -139.422 Base-Backbone interact. energy: 0.455 local terms energy: -134.149302 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -555.208992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.208992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982539 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -153.872 Base-Backbone interact. energy: 0.460 local terms energy: -147.895674 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -448.278379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.278379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625914 (E_RNA) where: Base-Base interactions energy: -324.662 where: short stacking energy: -118.244 Base-Backbone interact. energy: 2.073 local terms energy: -130.036442 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -33.865 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -627.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867982 (E_RNA) where: Base-Base interactions energy: -451.779 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.156 local terms energy: -176.861124 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.947994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337490 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.240 local terms energy: -153.188508 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.354172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886667 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.283 local terms energy: -162.844363 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -593.527492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.527492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.851860 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.007 local terms energy: -157.715725 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -48.669 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: 317 Temperature: 1.100000 Total energy: -589.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714595 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.003 local terms energy: -148.313888 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -50.585 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -551.669087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074200 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -160.500 Base-Backbone interact. energy: 0.251 local terms energy: -139.803363 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.495780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187416 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -148.403501 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -52.092 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -562.102990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558050 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.001 local terms energy: -150.468803 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -498.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.599440 (E_RNA) where: Base-Base interactions energy: -357.984 where: short stacking energy: -135.551 Base-Backbone interact. energy: 3.474 local terms energy: -146.089623 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -444.842684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.842684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945893 (E_RNA) where: Base-Base interactions energy: -338.002 where: short stacking energy: -121.937 Base-Backbone interact. energy: 1.208 local terms energy: -111.151568 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267418 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.001 local terms energy: -156.436548 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.505 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: 318 Temperature: 0.950000 Total energy: -603.280492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.359938 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.240 local terms energy: -161.908605 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.980 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -600.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261478 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.009 local terms energy: -158.353592 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585985 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.291 local terms energy: -161.456909 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.443992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209314 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.003 local terms energy: -159.669340 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -558.383636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894812 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -160.473 Base-Backbone interact. energy: 0.396 local terms energy: -139.389438 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -44.334 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.272744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.272744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523911 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -145.817214 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -575.822580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025575 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.009 local terms energy: -150.092738 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.008 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -480.295853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.677917 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -133.277 Base-Backbone interact. energy: -1.260 local terms energy: -122.723926 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -31.562 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -448.703350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.703350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.435047 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -120.277 Base-Backbone interact. energy: 0.555 local terms energy: -129.857838 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.283271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297550 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.043 local terms energy: -160.533969 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.379 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: 319 Temperature: 0.950000 Total energy: -608.576495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915990 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.000 local terms energy: -166.939648 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685217 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.356725 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.964 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -600.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163707 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.002 local terms energy: -161.869254 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -590.106625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405142 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.237128 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.211 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: 319 Temperature: 1.150000 Total energy: -576.457704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826420 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -142.633272 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -544.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518536 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -144.619 Base-Backbone interact. energy: 2.416 local terms energy: -141.286178 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -40.776 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -562.797012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253485 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -145.821461 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -465.564181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.564181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.141819 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -134.717 Base-Backbone interact. energy: 4.467 local terms energy: -119.936772 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -398.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.333830 (E_RNA) where: Base-Base interactions energy: -305.660 where: short stacking energy: -110.446 Base-Backbone interact. energy: 1.984 local terms energy: -98.657541 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -609.721926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080132 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.164 local terms energy: -171.066001 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931741 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.240 local terms energy: -147.874148 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.013 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -589.951727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082400 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.009 local terms energy: -156.852399 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -583.329656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.470450 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.355246 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -594.358235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464037 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.587 local terms energy: -155.719184 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.666 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -589.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581474 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.011 local terms energy: -152.350885 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -570.601555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802393 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.002 local terms energy: -144.025103 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.224 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -523.159066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636850 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.461 local terms energy: -123.081098 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -488.610041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.610041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.141507 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -140.355 Base-Backbone interact. energy: 1.793 local terms energy: -121.834944 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.776 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -415.369562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.369562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056993 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.228 local terms energy: -118.151853 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -615.520112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.520112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642513 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.004 local terms energy: -169.574372 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.611 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: 321 Temperature: 0.950000 Total energy: -600.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005430 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.001 local terms energy: -160.340622 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -592.338146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.474717 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.216 local terms energy: -163.924876 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.654 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.359415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462005 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.024 local terms energy: -160.318932 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.103 (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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -586.533888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169230 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.002 local terms energy: -156.914591 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -577.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959738 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.803 local terms energy: -149.799926 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -562.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174520 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.002 local terms energy: -143.908009 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.134 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -509.988842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296213 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.410 local terms energy: -127.482687 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -509.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252302 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.029 local terms energy: -123.334546 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -36.769 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -414.618278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.618278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349345 (E_RNA) where: Base-Base interactions energy: -300.366 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.093 local terms energy: -121.076602 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 6.731 (S_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: 322 Temperature: 0.900000 Total energy: -617.106657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.106657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.181424 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -175.916 Base-Backbone interact. energy: -0.004 local terms energy: -166.826349 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -597.269475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335063 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.457309 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.244152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439624 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.290 local terms energy: -158.768189 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.224053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339423 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.003 local terms energy: -160.592173 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.115 (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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -589.763688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930269 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.000 local terms energy: -151.912386 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.024 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -577.870630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.134463 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.010 local terms energy: -157.072742 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.810 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -504.095736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.095736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464139 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.495 local terms energy: -130.862617 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -564.474078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197772 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.575 local terms energy: -153.409356 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.867 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -515.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670436 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -144.342 Base-Backbone interact. energy: 1.622 local terms energy: -124.319201 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -37.537 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -415.023747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.023747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.222448 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -100.867 Base-Backbone interact. energy: 0.440 local terms energy: -123.945935 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.927366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.927366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.174321 (E_RNA) where: Base-Base interactions energy: -453.408 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.002 local terms energy: -157.763552 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -599.570246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380091 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.002 local terms energy: -160.684184 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.747 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.980644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441427 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.011 local terms energy: -156.144567 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -592.372796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128724 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.001 local terms energy: -154.027633 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -597.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088630 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.127964 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.232 (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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877113 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.000 local terms energy: -151.074367 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -50.405 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -512.962416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.962416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981639 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -141.381 Base-Backbone interact. energy: 0.441 local terms energy: -136.852656 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582401 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.238 local terms energy: -152.230569 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -519.642465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030897 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -149.576 Base-Backbone interact. energy: 6.182 local terms energy: -121.838948 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.602 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -406.102299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.102299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.979538 (E_RNA) where: Base-Base interactions energy: -298.739 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.769 local terms energy: -114.472022 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163981 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.322 local terms energy: -170.341140 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -47.747 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -608.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697259 (E_RNA) where: Base-Base interactions energy: -447.349 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.001 local terms energy: -161.347651 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.030 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.151095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429741 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.046 local terms energy: -157.157350 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -606.646688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008188 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.003 local terms energy: -162.853913 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172056 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -155.881495 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.960682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401096 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.673027 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.157 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -576.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577099 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.000 local terms energy: -154.749681 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -495.286723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.545757 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.365 local terms energy: -126.233867 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -39.481 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -517.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591962 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.461 local terms energy: -134.584241 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -414.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791556 (E_RNA) where: Base-Base interactions energy: -307.165 where: short stacking energy: -109.563 Base-Backbone interact. energy: 0.979 local terms energy: -113.606086 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.915462 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.394 local terms energy: -163.208584 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -608.925975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334471 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.006 local terms energy: -167.711858 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206986 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.170 local terms energy: -162.358615 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -51.981 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -588.341473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445225 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -175.491 Base-Backbone interact. energy: -0.004 local terms energy: -148.089273 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.516 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561518 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -144.088756 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.149930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.436802 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.002 local terms energy: -153.313980 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.406516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.459811 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.014 local terms energy: -153.947415 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.827 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -516.469689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625583 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -140.445 Base-Backbone interact. energy: 0.910 local terms energy: -129.560938 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.446 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -493.370243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063081 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.599 local terms energy: -134.678939 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -401.180453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.180453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.863077 (E_RNA) where: Base-Base interactions energy: -317.229 where: short stacking energy: -122.929 Base-Backbone interact. energy: 0.734 local terms energy: -91.368378 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 6.683 (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: 326 Temperature: 0.900000 Total energy: -609.313723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462102 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.042 local terms energy: -164.916631 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.170 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.362063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650991 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.123 local terms energy: -153.344344 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.034 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -608.792451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157335 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.004 local terms energy: -171.568945 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.326 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: 326 Temperature: 1.050000 Total energy: -596.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.484107 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.000 local terms energy: -155.421819 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -588.699331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869025 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -147.918969 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -576.152714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618535 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -146.901566 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -568.870928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133743 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.001 local terms energy: -150.840215 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -47.126 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -532.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.724618 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -149.721 Base-Backbone interact. energy: 1.554 local terms energy: -133.575874 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -512.021014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418593 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -142.874 Base-Backbone interact. energy: 1.101 local terms energy: -127.728473 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -408.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.463860 (E_RNA) where: Base-Base interactions energy: -313.815 where: short stacking energy: -113.844 Base-Backbone interact. energy: 0.200 local terms energy: -99.848940 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -28.803 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397371 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.000 local terms energy: -165.920140 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760884 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.004 local terms energy: -156.922834 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.412 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.148137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267483 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -165.935109 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.486 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -595.745641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041209 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.243 local terms energy: -162.405067 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.742 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.673625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798130 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.202 local terms energy: -144.233199 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.694 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -570.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088269 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -159.840 Base-Backbone interact. energy: 0.693 local terms energy: -138.620192 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.117 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -570.408774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799867 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.001 local terms energy: -137.757042 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -506.177718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098779 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.565 local terms energy: -127.794448 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -509.671240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675850 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -137.692 Base-Backbone interact. energy: 1.007 local terms energy: -126.885193 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -424.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.721979 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -114.941 Base-Backbone interact. energy: -1.149 local terms energy: -107.086552 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -616.979387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.979387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034253 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.003 local terms energy: -169.971660 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -606.575381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699622 (E_RNA) where: Base-Base interactions energy: -455.389 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.007 local terms energy: -151.304204 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -602.934705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145728 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -169.273939 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.150688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421622 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.301 local terms energy: -156.108900 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.436 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -580.497253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864716 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -152.575998 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -569.319781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708898 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.001 local terms energy: -148.475098 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -557.922176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371390 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -137.063799 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -47.720 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -531.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996710 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -139.243 Base-Backbone interact. energy: 2.700 local terms energy: -150.939926 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -41.220 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -500.611367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526669 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -131.180 Base-Backbone interact. energy: 0.764 local terms energy: -126.939394 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -36.750 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -419.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.170968 (E_RNA) where: Base-Base interactions energy: -318.448 where: short stacking energy: -114.749 Base-Backbone interact. energy: 0.716 local terms energy: -106.438674 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499686 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.343571 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.940 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -605.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602124 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.732 local terms energy: -166.486271 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -602.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562686 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.002 local terms energy: -167.079000 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.238 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.953187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172874 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.003 local terms energy: -155.586606 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -582.256487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747592 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.032 local terms energy: -162.061036 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.674369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832732 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.006 local terms energy: -153.524954 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.306 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -562.938650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271478 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.005 local terms energy: -134.772206 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -45.895 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -513.977433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073753 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.472 local terms energy: -131.179344 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -492.978454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.861469 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.833 local terms energy: -120.397328 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -402.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983487 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -99.582 Base-Backbone interact. energy: 1.877 local terms energy: -98.484638 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -26.123 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -613.993134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324184 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.001 local terms energy: -171.043701 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559478 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.018 local terms energy: -154.534191 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.750 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -607.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775552 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.002 local terms energy: -160.438862 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -580.077263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645303 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.226 local terms energy: -148.467582 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -597.737909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834573 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.017 local terms energy: -144.860450 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -568.906181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123237 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.002 local terms energy: -144.559390 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -49.531 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -558.234880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622578 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.001 local terms energy: -143.164156 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -511.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540307 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -148.834 Base-Backbone interact. energy: 2.900 local terms energy: -121.983362 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -494.704131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334954 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.978 local terms energy: -128.664528 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -429.694155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.694155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.540062 (E_RNA) where: Base-Base interactions energy: -310.848 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.985 local terms energy: -124.707413 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -606.652198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889963 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.371674 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518521 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.041 local terms energy: -159.978283 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -46.636 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509766 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.989844 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.708 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -591.730302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870159 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -151.502127 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -575.256086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765240 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.003 local terms energy: -147.415452 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583338 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.239 local terms energy: -148.249230 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -49.842 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: 331 Temperature: 1.200000 Total energy: -581.294217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630584 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.042 local terms energy: -146.212122 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.446 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -502.982672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.982672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136569 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -140.799 Base-Backbone interact. energy: -1.068 local terms energy: -127.743646 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -503.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.420338 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.240 local terms energy: -133.238359 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -406.144469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.144469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.762759 (E_RNA) where: Base-Base interactions energy: -308.870 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.281 local terms energy: -102.611785 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.669873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807548 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.003 local terms energy: -167.101542 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -613.840055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.994066 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.156 local terms energy: -163.463737 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.447 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.612215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095330 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.223 local terms energy: -165.920334 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406975 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.009 local terms energy: -153.167762 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -582.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714931 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -148.511387 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -565.352807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910272 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.005 local terms energy: -153.598896 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -581.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580233 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.006 local terms energy: -150.321079 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.200 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -500.400741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.400741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447796 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -144.962 Base-Backbone interact. energy: 2.013 local terms energy: -124.914857 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -511.066302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.639382 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -135.678 Base-Backbone interact. energy: 1.268 local terms energy: -140.656938 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -395.010527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.498978 (E_RNA) where: Base-Base interactions energy: -305.619 where: short stacking energy: -106.934 Base-Backbone interact. energy: 1.305 local terms energy: -96.184765 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -613.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.245369 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.005 local terms energy: -171.347909 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -596.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.790853 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.000 local terms energy: -148.353966 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.852902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032286 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.000 local terms energy: -162.270774 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.163659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643554 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.152100 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.678515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414959 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -166.228271 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.664 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -579.231211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450657 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.000 local terms energy: -153.279140 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.600640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066950 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -141.972208 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -514.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331544 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -136.280 Base-Backbone interact. energy: 0.822 local terms energy: -127.377154 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -34.398 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.839461 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -132.929 Base-Backbone interact. energy: 0.076 local terms energy: -126.932673 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -404.987332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.987332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.555112 (E_RNA) where: Base-Base interactions energy: -301.468 where: short stacking energy: -110.494 Base-Backbone interact. energy: 3.943 local terms energy: -115.030106 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 7.568 (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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -613.413759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.413759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658183 (E_RNA) where: Base-Base interactions energy: -450.750 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.907443 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446764 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.044 local terms energy: -155.367073 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -601.433734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568278 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.001 local terms energy: -158.639154 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.365 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -597.136862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535085 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.002 local terms energy: -164.014414 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -594.514260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981834 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.041 local terms energy: -158.435135 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -573.608164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481958 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.002 local terms energy: -154.088563 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.672 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.314811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505646 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.243 local terms energy: -139.257593 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -527.329831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892014 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -149.036 Base-Backbone interact. energy: 3.201 local terms energy: -131.332463 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -38.677 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -477.260983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.260983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391292 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.221 local terms energy: -128.170781 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -413.279316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970985 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -109.292 Base-Backbone interact. energy: 4.136 local terms energy: -124.572362 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 10.692 (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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -616.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819745 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.003 local terms energy: -175.225310 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -51.096 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: 335 Temperature: 0.950000 Total energy: -605.299828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349819 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.191 local terms energy: -156.802674 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.140073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341109 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.157 local terms energy: -154.242861 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.316855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488031 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.003 local terms energy: -161.454575 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -587.769142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.058385 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.158 local terms energy: -153.359914 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.931457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031604 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.041 local terms energy: -151.230398 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.397 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.857961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266929 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.020 local terms energy: -142.792867 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.525 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -514.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526176 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.803 local terms energy: -128.677301 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -487.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906510 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -134.515 Base-Backbone interact. energy: 0.311 local terms energy: -123.804160 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -401.069786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.069786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.291436 (E_RNA) where: Base-Base interactions energy: -296.218 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.545 local terms energy: -113.528496 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -619.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.135811 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -175.849 Base-Backbone interact. energy: -0.001 local terms energy: -173.520632 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.887 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.559590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.559590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987313 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.001 local terms energy: -165.162091 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -597.755779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884056 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.122 local terms energy: -156.739446 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.988 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -591.017541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371518 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.000 local terms energy: -159.264309 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -582.774973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271128 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.587 local terms energy: -159.053020 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.034263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378380 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.003 local terms energy: -151.849549 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.079150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710916 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.003 local terms energy: -148.346899 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -525.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285541 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.497 local terms energy: -137.377996 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -508.642219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786164 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.375 local terms energy: -125.749329 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -412.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.912039 (E_RNA) where: Base-Base interactions energy: -325.319 where: short stacking energy: -116.230 Base-Backbone interact. energy: 5.354 local terms energy: -95.947452 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -22.160 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -619.865241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.865241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096942 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.001 local terms energy: -173.283618 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.523 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -598.998134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801197 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.788 local terms energy: -166.912772 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.978 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: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -596.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316901 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.044 local terms energy: -158.444330 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -48.230 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -587.628199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669130 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.001 local terms energy: -150.485074 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.903 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -576.120587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.518016 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.209 local terms energy: -146.786240 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.455 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -569.017907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926341 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.002 local terms energy: -150.821534 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -573.484711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664657 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -150.390817 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -508.691265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231319 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.558 local terms energy: -145.681958 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -498.086710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375762 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -131.420 Base-Backbone interact. energy: 1.275 local terms energy: -142.194039 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -391.860895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.094323 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -104.495 Base-Backbone interact. energy: -1.417 local terms energy: -107.268123 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -604.430645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619332 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.798379 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.131741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657382 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.292 local terms energy: -160.481520 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.714883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992434 (E_RNA) where: Base-Base interactions energy: -444.580 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.003 local terms energy: -152.409492 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.081 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.239679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423432 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.001 local terms energy: -149.449255 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.077 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -585.913849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068337 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -167.640 Base-Backbone interact. energy: 2.353 local terms energy: -155.132768 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.139 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -562.627089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867132 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.338 local terms energy: -143.088998 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -576.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313730 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.002 local terms energy: -153.597220 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -518.377651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.098175 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -148.936 Base-Backbone interact. energy: 0.167 local terms energy: -126.777712 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.684 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -518.742649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090877 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.085 local terms energy: -141.909640 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -392.932468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.262239 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -100.577 Base-Backbone interact. energy: -1.000 local terms energy: -100.167670 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 3.330 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -624.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.354707 (E_RNA) where: Base-Base interactions energy: -452.554 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.003 local terms energy: -171.798210 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.420576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691253 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.157 local terms energy: -157.930188 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -605.065103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118605 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.429896 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -592.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.731922 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.004 local terms energy: -159.089849 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.866 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: 339 Temperature: 1.100000 Total energy: -580.639280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928063 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.007 local terms energy: -152.892670 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -587.309440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384345 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.000 local terms energy: -150.287270 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.879939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.011928 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.005 local terms energy: -150.683814 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.473 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -535.673254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284080 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -146.318 Base-Backbone interact. energy: 2.934 local terms energy: -136.173711 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -524.780703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150591 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -144.621 Base-Backbone interact. energy: 1.417 local terms energy: -136.375248 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 1.370 (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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -407.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.156864 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -108.118 Base-Backbone interact. energy: 1.427 local terms energy: -105.768878 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 7.729 (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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.348611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.348611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.583027 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.148113 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.047581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333331 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.001 local terms energy: -163.835582 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.776 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: 340 Temperature: 1.000000 Total energy: -602.095275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486966 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.292 local terms energy: -168.760827 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.426 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: 340 Temperature: 1.050000 Total energy: -599.115626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014723 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.011 local terms energy: -168.407403 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.833 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.216162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408468 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.037309 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.859 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612145 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.003 local terms energy: -150.441252 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -560.297293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557003 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.160 local terms energy: -135.663643 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.247 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -523.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403691 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -145.485 Base-Backbone interact. energy: 3.106 local terms energy: -128.471953 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -505.139379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.139379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.024732 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -138.439 Base-Backbone interact. energy: 2.378 local terms energy: -140.948462 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.611 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -419.107229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.107229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.085390 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.566 local terms energy: -99.905860 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 3.978 (S_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: 341 Temperature: 0.900000 Total energy: -615.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296762 (E_RNA) where: Base-Base interactions energy: -449.249 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.001 local terms energy: -166.047143 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.158 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: 341 Temperature: 0.950000 Total energy: -606.145400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.401309 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -165.373662 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.007 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -602.936772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273652 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.002 local terms energy: -158.219757 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.626 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -597.273114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474018 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -160.334305 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -583.600901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428824 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.242 local terms energy: -155.904826 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -571.588216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901300 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.002 local terms energy: -149.795939 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -568.227677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713316 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.002 local terms energy: -148.597382 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -524.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589743 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -138.948 Base-Backbone interact. energy: 1.270 local terms energy: -144.654125 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -40.398 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -525.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626284 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -149.961 Base-Backbone interact. energy: 1.405 local terms energy: -130.132023 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -414.008507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.008507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.751264 (E_RNA) where: Base-Base interactions energy: -314.293 where: short stacking energy: -111.949 Base-Backbone interact. energy: 1.001 local terms energy: -102.459193 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -610.615103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.615103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.827728 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.786 local terms energy: -164.412846 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219422 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -167.993 Base-Backbone interact. energy: 3.418 local terms energy: -165.847109 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -605.275865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437927 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.641294 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.184 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -594.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759416 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.881366 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.791 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -594.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039096 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.004 local terms energy: -161.681111 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.644 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894761 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.576 local terms energy: -149.186346 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -538.498241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.498241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297652 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -153.169 Base-Backbone interact. energy: 6.037 local terms energy: -143.687564 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -574.283169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760622 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.050608 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -519.547381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.547381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867481 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.394 local terms energy: -134.883726 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -411.585651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.585651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.948828 (E_RNA) where: Base-Base interactions energy: -297.124 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.181 local terms energy: -121.644126 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.162334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.162334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353815 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.002 local terms energy: -161.579498 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -608.472886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550852 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.006 local terms energy: -160.034165 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.272 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.850522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323134 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.123 local terms energy: -160.616033 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -588.081326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303726 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.301 local terms energy: -148.309353 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.426814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705370 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -162.407419 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -591.541452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992484 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -165.197685 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.743 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -531.365066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005026 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.718 local terms energy: -125.820668 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -570.461044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.461044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597232 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.002 local terms energy: -148.265625 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -516.455804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.706213 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -147.085 Base-Backbone interact. energy: 3.233 local terms energy: -134.064371 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -41.986 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -398.212356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.212356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.886533 (E_RNA) where: Base-Base interactions energy: -295.654 where: short stacking energy: -97.598 Base-Backbone interact. energy: 1.700 local terms energy: -112.932577 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.824497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.351692 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -172.679798 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -610.604532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.604532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787954 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.057 local terms energy: -167.178717 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -604.403269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545497 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.003 local terms energy: -160.554526 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.463027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937272 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.007 local terms energy: -157.338271 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -582.725286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083708 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.001 local terms energy: -152.594199 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.984 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: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -582.288307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554989 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.000 local terms energy: -149.312032 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.935 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -561.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362238 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.001 local terms energy: -142.342389 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -49.597 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -534.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966146 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -146.421 Base-Backbone interact. energy: 2.035 local terms energy: -133.988857 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.775 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -499.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972056 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.031 local terms energy: -144.088719 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -407.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.574386 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -110.338 Base-Backbone interact. energy: 0.616 local terms energy: -101.971796 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.655616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.655616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898165 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.002 local terms energy: -162.634852 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -607.818232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.818232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352658 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.856590 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.538 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -605.239324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386046 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.001 local terms energy: -161.066340 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -587.688904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932661 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.001 local terms energy: -161.635602 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -574.569016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061726 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.005 local terms energy: -150.788313 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -569.798714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374724 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.019 local terms energy: -147.876507 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -577.667636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105498 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.057 local terms energy: -153.358889 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -503.520316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.520316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.458857 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -136.186 Base-Backbone interact. energy: 5.867 local terms energy: -144.805274 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.075 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -509.816570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239521 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -145.890 Base-Backbone interact. energy: 3.054 local terms energy: -136.847661 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -40.168 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -406.761763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.224976 (E_RNA) where: Base-Base interactions energy: -306.106 where: short stacking energy: -113.369 Base-Backbone interact. energy: -1.300 local terms energy: -103.818457 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.942810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058706 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.000 local terms energy: -165.464490 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.200 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.818850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939629 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.417 local terms energy: -164.466519 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -592.277754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665236 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.003 local terms energy: -156.574321 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.617220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100655 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.211 local terms energy: -162.225406 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -588.401398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816905 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.002 local terms energy: -150.426681 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -571.572370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.819603 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.005 local terms energy: -149.928284 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -566.226627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562781 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.126 local terms energy: -146.526905 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.409 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -511.117557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.117557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293078 (E_RNA) where: Base-Base interactions energy: -371.048 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.226 local terms energy: -143.018778 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -508.278699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.278699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.312012 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.161 local terms energy: -143.853215 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -395.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.003445 (E_RNA) where: Base-Base interactions energy: -297.752 where: short stacking energy: -104.402 Base-Backbone interact. energy: 3.414 local terms energy: -107.665038 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -618.146883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.146883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.248681 (E_RNA) where: Base-Base interactions energy: -449.734 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.001 local terms energy: -168.513203 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.288 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.498866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814225 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.254 local terms energy: -164.389094 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.141176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258791 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.837670 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.058825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160556 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.172 local terms energy: -148.410036 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.508 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: 347 Temperature: 1.100000 Total energy: -579.546250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166285 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.001 local terms energy: -152.976030 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -575.387865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780950 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.043 local terms energy: -149.571461 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.579 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -576.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279450 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -145.231349 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.037 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -509.037605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.037605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051496 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.603 local terms energy: -136.841017 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -40.052 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: 347 Temperature: 1.300000 Total energy: -503.945059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.286420 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.128 local terms energy: -136.013606 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -384.896970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.852110 (E_RNA) where: Base-Base interactions energy: -275.907 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.184 local terms energy: -114.760866 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.805657 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.002 local terms energy: -161.589965 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -614.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886118 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.001 local terms energy: -162.982260 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.000 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -600.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215658 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.107035 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -586.702602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854105 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.003 local terms energy: -159.094083 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -50.567 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -586.443823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590197 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -149.586604 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.172070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.172070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274234 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -150.933925 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.767 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -577.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145987 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.001 local terms energy: -148.013329 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.047 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: 348 Temperature: 1.250000 Total energy: -513.404664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.404664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889275 (E_RNA) where: Base-Base interactions energy: -384.398 where: short stacking energy: -140.958 Base-Backbone interact. energy: -1.058 local terms energy: -131.433488 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -516.497587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.497587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111750 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.414 local terms energy: -136.804322 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -40.111 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -395.003531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.652041 (E_RNA) where: Base-Base interactions energy: -286.417 where: short stacking energy: -105.794 Base-Backbone interact. energy: 1.163 local terms energy: -116.398376 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607242 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.014 local terms energy: -161.892402 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -617.268985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.268985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.516954 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.001 local terms energy: -167.484747 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -598.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850705 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -162.485136 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -605.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240242 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.886351 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.295 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.175437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244622 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -146.971181 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.380 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -588.244905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531485 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -156.823715 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.709917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159827 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.013 local terms energy: -147.476435 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -514.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.178834 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.049 local terms energy: -133.227299 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -512.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.123013 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.375 local terms energy: -138.376497 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -417.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794654 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.256 local terms energy: -108.551982 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.049955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.049955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238026 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.001 local terms energy: -165.786775 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.668752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131510 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.061 local terms energy: -162.150618 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.003729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119376 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.002 local terms energy: -160.943276 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.182 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: 350 Temperature: 1.050000 Total energy: -586.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574830 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.043 local terms energy: -159.693551 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.809 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -587.446304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900180 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -167.084 Base-Backbone interact. energy: 0.344 local terms energy: -150.631338 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.504 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -586.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222908 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.053 local terms energy: -150.211811 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.444 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -556.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582253 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.125 local terms energy: -152.508669 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -519.734978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432739 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -139.923 Base-Backbone interact. energy: 4.373 local terms energy: -139.681805 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -501.004724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.644818 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -137.822 Base-Backbone interact. energy: 1.132 local terms energy: -132.757755 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -404.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.307581 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -106.304 Base-Backbone interact. energy: -0.898 local terms energy: -106.688008 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -614.668605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.668605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861534 (E_RNA) where: Base-Base interactions energy: -454.222 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.637818 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.761 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -607.037849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.037849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068569 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -168.414 Base-Backbone interact. energy: 0.218 local terms energy: -159.712473 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.933 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -599.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023422 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.066 local terms energy: -173.600666 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.784 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.728967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.728967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887381 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.170 local terms energy: -160.353291 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -592.982089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324795 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.455 local terms energy: -157.472352 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.138360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043222 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -156.709010 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -573.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404928 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -150.549334 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -513.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.283375 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.391 local terms energy: -129.382487 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -37.220 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -486.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399750 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.006 local terms energy: -123.541472 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -399.305092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830689 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -108.287 Base-Backbone interact. energy: 0.094 local terms energy: -110.958244 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925821 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -168.113928 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -608.641179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779856 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.000 local terms energy: -173.191967 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986109 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.010 local terms energy: -157.412075 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.434 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -592.928527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323876 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.003 local terms energy: -152.837328 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -581.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447457 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -148.283710 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.992660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181036 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.122 local terms energy: -156.844207 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -515.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500234 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.071 local terms energy: -129.857630 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -564.684346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422782 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.005 local terms energy: -150.163760 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -444.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.776136 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.666 local terms energy: -115.084244 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -23.580 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -484.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806310 (E_RNA) where: Base-Base interactions energy: -358.106 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.616 local terms energy: -129.083923 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.651013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863506 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.002 local terms energy: -165.180884 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420299 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -157.549869 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037789 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.001 local terms energy: -157.408475 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.357896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649105 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.010 local terms energy: -150.958152 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.167 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346258 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.022 local terms energy: -144.208739 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.352 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -592.438456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805439 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.008 local terms energy: -162.445431 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -519.712215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352411 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.800 local terms energy: -132.593384 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -566.523957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797136 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.002 local terms energy: -139.275705 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -435.868974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.868974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.891915 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -108.556 Base-Backbone interact. energy: 3.430 local terms energy: -124.004586 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -493.972186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956517 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -139.423 Base-Backbone interact. energy: 1.207 local terms energy: -113.519695 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -620.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.527637 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.001 local terms energy: -162.942277 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -52.440 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -606.177407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574688 (E_RNA) where: Base-Base interactions energy: -445.025 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.048 local terms energy: -161.501548 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -597.542751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872760 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -160.022475 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -591.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850837 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.005 local terms energy: -157.112225 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -565.952352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143769 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.005 local terms energy: -141.243208 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -579.272292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368311 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.282 local terms energy: -159.216772 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.108 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.082542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364630 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.001 local terms energy: -148.666963 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.073 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -512.421283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624603 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.652 local terms energy: -150.910643 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -487.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061253 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.985 local terms energy: -130.282639 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -425.760493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.760493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.259746 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.546 local terms energy: -106.015315 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960653 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.017 local terms energy: -165.939627 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -607.001705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281661 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.864382 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -598.232834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428534 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.280 local terms energy: -165.620017 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -602.745493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074572 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.004 local terms energy: -166.473730 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.315903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546606 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.000 local terms energy: -149.312790 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.870 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -583.443757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907516 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.003 local terms energy: -159.626585 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -587.461184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722119 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.000 local terms energy: -154.582187 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.762 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -515.274364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161041 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -147.509 Base-Backbone interact. energy: 1.551 local terms energy: -135.239859 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 5.887 (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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -505.216309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958708 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.109 local terms energy: -133.244843 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -423.204194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.202098 (E_RNA) where: Base-Base interactions energy: -309.205 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.542 local terms energy: -118.454935 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -605.680229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886149 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.011 local terms energy: -162.392053 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.760 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: 356 Temperature: 0.950000 Total energy: -608.083788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216280 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.011 local terms energy: -163.026632 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.966 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282136 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.016 local terms energy: -155.584710 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -594.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393940 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.718317 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.756 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.753782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155336 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.004 local terms energy: -152.623879 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.632 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -574.342317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471059 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.009 local terms energy: -156.848080 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.384 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -565.099752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432354 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.001 local terms energy: -141.370034 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.409 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -520.141140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545880 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -146.001 Base-Backbone interact. energy: 3.237 local terms energy: -133.548094 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 2.405 (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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -494.018062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.018062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107662 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -135.022 Base-Backbone interact. energy: 0.598 local terms energy: -141.085695 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -408.668818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.668818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.151398 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -108.608 Base-Backbone interact. energy: 0.117 local terms energy: -113.360334 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.045132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542031 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.002 local terms energy: -163.592646 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.380 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -611.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019902 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.239 local terms energy: -162.603749 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -583.999425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623887 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.122 local terms energy: -148.507417 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -597.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974740 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -166.961058 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066825 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.157 local terms energy: -145.578304 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.636 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.193499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294189 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.002 local terms energy: -145.508893 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -569.743461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097506 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -155.533 Base-Backbone interact. energy: 0.772 local terms energy: -158.312916 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -512.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472891 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.753 local terms energy: -139.184809 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -489.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065315 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.443 local terms energy: -138.065149 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -398.154776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.384453 (E_RNA) where: Base-Base interactions energy: -294.285 where: short stacking energy: -103.572 Base-Backbone interact. energy: 1.149 local terms energy: -112.249181 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228073 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.002 local terms energy: -163.318685 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500182 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.001 local terms energy: -152.898784 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -603.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.510369 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -171.683 Base-Backbone interact. energy: 0.618 local terms energy: -166.411041 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -579.768210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979727 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.016 local terms energy: -147.419133 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -50.596 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.405352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017288 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.001 local terms energy: -151.327693 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -569.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304696 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.002 local terms energy: -143.770745 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -525.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630772 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -151.663 Base-Backbone interact. energy: 2.599 local terms energy: -131.730300 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 2.125 (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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -549.060108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.060108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880738 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.003 local terms energy: -137.550585 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -484.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.490933 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.088 local terms energy: -131.313043 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -405.417591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.417591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772792 (E_RNA) where: Base-Base interactions energy: -308.166 where: short stacking energy: -103.362 Base-Backbone interact. energy: 0.283 local terms energy: -101.889940 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924162 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.413 local terms energy: -167.281781 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.152 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.974534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448737 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.141978 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.185900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618529 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -177.269 Base-Backbone interact. energy: 0.804 local terms energy: -160.439925 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -594.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206340 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.225203 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -579.147830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329167 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.000 local terms energy: -151.656289 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.417 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: 359 Temperature: 1.150000 Total energy: -592.180087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376097 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.083 local terms energy: -155.296777 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -523.727121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.727121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307816 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -141.521 Base-Backbone interact. energy: -1.145 local terms energy: -131.603126 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -39.599 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -546.291923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610953 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.240 local terms energy: -132.344065 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -502.129508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977046 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -138.563 Base-Backbone interact. energy: -1.029 local terms energy: -132.692410 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -381.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.043710 (E_RNA) where: Base-Base interactions energy: -285.561 where: short stacking energy: -102.150 Base-Backbone interact. energy: 0.224 local terms energy: -102.706146 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.639346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.639346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672655 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -166.830050 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.218991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.218991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366203 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -169.141672 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -606.667445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969803 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.917067 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.430044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893002 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.042 local terms energy: -158.529518 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.385 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -594.206510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449961 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.042 local terms energy: -150.054932 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -581.795505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195798 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -149.267733 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.545579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082924 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.239 local terms energy: -141.830402 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.414 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -519.598710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638739 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.322 local terms energy: -126.867025 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.040 (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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -448.519660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.519660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.379069 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.261 local terms energy: -108.825608 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -483.608266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519848 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.127 local terms energy: -130.091788 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -611.617214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.617214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854175 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.757986 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.167 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: 361 Temperature: 0.950000 Total energy: -607.710601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881956 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.043 local terms energy: -163.113631 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.758 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.770368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442626 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.022 local terms energy: -147.900358 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -595.129382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184767 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.801414 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.798549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963438 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.001 local terms energy: -153.580444 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.365311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664817 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -147.323589 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.578 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -575.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327883 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.017 local terms energy: -156.475579 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.346 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -503.942421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853799 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -135.636 Base-Backbone interact. energy: 1.799 local terms energy: -135.539151 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -38.427 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -438.056507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.056507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.731478 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -105.017 Base-Backbone interact. energy: 1.515 local terms energy: -121.945552 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -475.190789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.190789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473415 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -137.654 Base-Backbone interact. energy: 1.980 local terms energy: -132.722851 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 6.283 (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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988149 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.046 local terms energy: -170.325886 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133569 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.808038 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -600.993134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091456 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.021 local terms energy: -161.490068 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097392 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -166.189258 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -588.424151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667316 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.042 local terms energy: -158.900573 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.937749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505706 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -142.402051 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.166810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665685 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.001 local terms energy: -141.651283 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -49.072 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -521.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862882 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.462 local terms energy: -131.704901 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -498.456281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349539 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -127.960 Base-Backbone interact. energy: 2.452 local terms energy: -143.583090 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -430.046637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.193260 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -110.735 Base-Backbone interact. energy: 0.476 local terms energy: -100.301732 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.069934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212154 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -167.190 Base-Backbone interact. energy: 1.211 local terms energy: -171.146614 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.163 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082520 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.002 local terms energy: -165.908848 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -590.726222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820477 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.009 local terms energy: -155.980761 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.590 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -584.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317694 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.041 local terms energy: -160.635375 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.047902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423662 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.115427 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.150 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: 363 Temperature: 1.150000 Total energy: -573.275187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550489 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.003 local terms energy: -142.539953 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -577.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145559 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -148.574861 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.982 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -512.886298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998267 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -143.030 Base-Backbone interact. energy: 1.208 local terms energy: -144.792336 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -494.687857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452484 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.372 local terms energy: -128.478559 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -421.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.865396 (E_RNA) where: Base-Base interactions energy: -311.518 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.514 local terms energy: -117.832805 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -30.790 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -611.446223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671293 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.001 local terms energy: -167.100814 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.360459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598439 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.000 local terms energy: -168.667758 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778931 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.000 local terms energy: -158.216313 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.581568 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.240 local terms energy: -157.134512 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -586.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622138 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.123 local terms energy: -153.350722 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.609950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019810 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.157 local terms energy: -148.171149 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.720844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152634 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.047 local terms energy: -139.110294 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.603 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -517.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.770074 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -140.510 Base-Backbone interact. energy: 1.436 local terms energy: -140.256383 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.695 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -446.305543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.305543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.908239 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -125.981 Base-Backbone interact. energy: 5.405 local terms energy: -121.351258 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -476.544843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.544843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.438391 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.185 local terms energy: -122.368865 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.571603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820367 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.004 local terms energy: -161.438695 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.752195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.752195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167851 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.165 local terms energy: -169.322559 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647044 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.007 local terms energy: -160.537445 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -597.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554868 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.060 local terms energy: -159.631142 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.131 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.250868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408194 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.003 local terms energy: -156.224971 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -579.229512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551762 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.000 local terms energy: -149.270385 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -566.983035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364773 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.048 local terms energy: -146.095639 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -515.221748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935887 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.747 local terms energy: -146.164918 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.475 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -417.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.523899 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -110.092 Base-Backbone interact. energy: 1.432 local terms energy: -117.191874 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -465.919565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.919565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.460589 (E_RNA) where: Base-Base interactions energy: -351.378 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.054 local terms energy: -120.028720 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 5.541 (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: 366 Temperature: 0.900000 Total energy: -613.213133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.213133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.375000 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.005 local terms energy: -165.431360 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -611.562223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112748 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.007 local terms energy: -164.825811 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -597.775330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906853 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.010 local terms energy: -156.032916 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -51.241 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.230656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520551 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -167.230 Base-Backbone interact. energy: 1.120 local terms energy: -158.363594 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.775 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -602.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574886 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.490952 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -577.617191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017279 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -146.512958 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.926 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: 366 Temperature: 1.200000 Total energy: -568.606410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731100 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.003 local terms energy: -139.892724 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -499.416548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.492575 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.533 local terms energy: -121.700781 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -493.032506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930032 (E_RNA) where: Base-Base interactions energy: -359.275 where: short stacking energy: -133.345 Base-Backbone interact. energy: 0.371 local terms energy: -139.461727 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -415.920101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.430865 (E_RNA) where: Base-Base interactions energy: -305.220 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.487 local terms energy: -115.723911 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -612.582816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.582816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865401 (E_RNA) where: Base-Base interactions energy: -452.873 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.990880 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.522533 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.002 local terms energy: -161.592581 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -592.709892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.007769 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.604 local terms energy: -151.632526 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -595.290442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586434 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.001 local terms energy: -168.435341 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.117 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -579.406735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673302 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.030 local terms energy: -142.688829 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.684 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -573.790959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832449 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.328 local terms energy: -147.672165 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -49.577 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -565.133721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527661 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.025 local terms energy: -149.321165 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.733 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -505.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101728 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.773 local terms energy: -136.566846 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -494.281427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084284 (E_RNA) where: Base-Base interactions energy: -360.920 where: short stacking energy: -137.361 Base-Backbone interact. energy: -1.063 local terms energy: -135.433471 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -495.574088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163732 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.263 local terms energy: -126.442310 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.249 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -615.424449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655756 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.067840 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.702 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: 368 Temperature: 0.950000 Total energy: -607.175066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403348 (E_RNA) where: Base-Base interactions energy: -454.287 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.002 local terms energy: -153.114485 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -596.837877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274476 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.828676 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237487 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.351 local terms energy: -154.285995 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.595 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -581.436236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593786 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.003 local terms energy: -155.267036 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.726 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -578.614367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999247 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.002 local terms energy: -154.603787 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -592.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538441 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.002 local terms energy: -156.908244 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.031 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -508.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979045 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -140.700 Base-Backbone interact. energy: 0.525 local terms energy: -135.626121 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -495.721683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.721683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544757 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -141.456 Base-Backbone interact. energy: 2.112 local terms energy: -118.582984 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -474.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.772000 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.212 local terms energy: -123.287592 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 8.243 (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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -622.602344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.602344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.766737 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.123 local terms energy: -172.908770 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524396 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.002 local terms energy: -160.730963 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -604.051097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190606 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.060294 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -598.213674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421526 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.004 local terms energy: -153.676600 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -589.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403409 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.041 local terms energy: -160.038091 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.965 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -579.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198911 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.012 local terms energy: -154.304570 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.467 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -580.018339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637998 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.003 local terms energy: -148.260551 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -513.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033377 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -145.266 Base-Backbone interact. energy: -1.373 local terms energy: -129.700558 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -496.281081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358129 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -134.648 Base-Backbone interact. energy: 2.706 local terms energy: -135.191467 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -486.772796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033606 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.198 local terms energy: -128.831762 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330350 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.004 local terms energy: -165.573870 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.666 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: 370 Temperature: 0.950000 Total energy: -609.676696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789201 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.001 local terms energy: -170.431856 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -606.199011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.199011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342852 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.000 local terms energy: -165.334038 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.082 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.720766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864437 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -152.023669 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.519801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932240 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.043 local terms energy: -147.382152 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -50.420 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -582.644322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106602 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.001 local terms energy: -166.887360 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.042317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647558 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -156.304 Base-Backbone interact. energy: 0.268 local terms energy: -153.440534 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.802 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -509.487823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801379 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -140.938 Base-Backbone interact. energy: 4.326 local terms energy: -124.430216 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -488.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216362 (E_RNA) where: Base-Base interactions energy: -364.427 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.075 local terms energy: -125.713986 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -494.131361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.131361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927687 (E_RNA) where: Base-Base interactions energy: -380.960 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.933 local terms energy: -118.901354 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 4.796 (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: 371 Temperature: 0.900000 Total energy: -612.421606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.421606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668599 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.041 local terms energy: -164.623104 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -604.622292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726316 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.981360 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.285653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403070 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.576 local terms energy: -156.760491 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.160 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.442775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607369 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.002 local terms energy: -158.415469 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -592.898361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110640 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -159.966 Base-Backbone interact. energy: 0.461 local terms energy: -149.825216 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -48.923 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.730673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938585 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.030 local terms energy: -138.441419 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -50.165 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -584.373787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637851 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.085 local terms energy: -142.967721 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.363 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -534.489136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.105998 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -148.387 Base-Backbone interact. energy: 1.432 local terms energy: -129.310116 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.481 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -496.210369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943435 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -135.761 Base-Backbone interact. energy: 1.805 local terms energy: -131.148768 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -34.502 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -489.668585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836820 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -138.906 Base-Backbone interact. energy: 0.387 local terms energy: -119.564148 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -38.349 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -609.003560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237812 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.005 local terms energy: -166.982456 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.960596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376163 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.002 local terms energy: -158.775829 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -602.746225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059883 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.001 local terms energy: -168.634125 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.602134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886416 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.018 local terms energy: -149.575581 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -581.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066466 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.005 local terms energy: -158.958215 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.240 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -586.947659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091358 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.001 local terms energy: -147.440099 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.508 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.819789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215682 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.130 local terms energy: -145.516462 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.365 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -509.671461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.936560 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -140.516 Base-Backbone interact. energy: -1.310 local terms energy: -134.413547 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -498.340804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260820 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -142.364 Base-Backbone interact. energy: 6.060 local terms energy: -126.114562 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 3.920 (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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -486.172944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576218 (E_RNA) where: Base-Base interactions energy: -363.625 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.047 local terms energy: -124.919908 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.838923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.838923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.022266 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.000 local terms energy: -168.766211 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.681 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: 373 Temperature: 0.950000 Total energy: -610.146253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272999 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.489166 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441111 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.562234 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292825 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.740229 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -580.274135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866370 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -168.441 Base-Backbone interact. energy: 0.238 local terms energy: -154.981573 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.788554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.788554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180383 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.165 local terms energy: -159.300359 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -45.487 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346249 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.122 local terms energy: -155.196893 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.844 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -510.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950835 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.345 local terms energy: -135.362327 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -492.084801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.084801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820634 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.186 local terms energy: -123.503091 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -503.492715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888875 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.555 local terms energy: -123.313183 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.397346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710023 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.001 local terms energy: -167.835058 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.469 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -609.904222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048954 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.004 local terms energy: -165.601581 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.385 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: 374 Temperature: 1.000000 Total energy: -599.139292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664068 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.588 local terms energy: -153.935960 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.492871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666373 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.014 local terms energy: -160.508028 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.586355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824083 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.000 local terms energy: -161.148408 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069332 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.245 local terms energy: -146.519899 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -570.413738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632410 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.007 local terms energy: -158.944041 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.899 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -516.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400886 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -147.546 Base-Backbone interact. energy: 1.392 local terms energy: -134.818957 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -524.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188142 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -139.030 Base-Backbone interact. energy: 0.572 local terms energy: -150.447831 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -491.175453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.175453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.384351 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -138.421 Base-Backbone interact. energy: 3.471 local terms energy: -127.375626 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.376288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.376288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.380504 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.006 local terms energy: -158.725839 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.860 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -609.511923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926781 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.004 local terms energy: -166.967430 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.233345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921926 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.000 local terms energy: -165.499037 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -47.759 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -597.194830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425854 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.002 local terms energy: -153.629922 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.917298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.917298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760767 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.580258 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.889 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: 375 Temperature: 1.150000 Total energy: -572.575982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.575982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274180 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.049 local terms energy: -146.909975 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.003 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -572.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293953 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.458 local terms energy: -147.054546 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -484.945024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688401 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.063 local terms energy: -118.579439 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -510.593475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073499 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.418 local terms energy: -131.255863 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -492.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011118 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -133.017 Base-Backbone interact. energy: 5.846 local terms energy: -135.549446 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.162987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318006 (E_RNA) where: Base-Base interactions energy: -451.886 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.042 local terms energy: -155.389553 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -598.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407476 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.939418 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.466 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.032021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127253 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.004 local terms energy: -151.030699 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.727 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -584.629416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149259 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.933160 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -588.260562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611847 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.873572 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.256320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655792 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.005 local terms energy: -148.618752 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.952 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -576.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196726 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.239 local terms energy: -148.455112 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -497.959109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007153 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.527 local terms energy: -126.644214 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -507.312400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982968 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.867 local terms energy: -134.787387 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 3.671 (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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -491.822907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.822907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230399 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.131 local terms energy: -119.139125 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -31.097 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.385427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.385427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770563 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -175.336 Base-Backbone interact. energy: -0.009 local terms energy: -165.917488 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.544086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022623 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.083 local terms energy: -146.619256 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.068 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: 377 Temperature: 1.000000 Total energy: -592.346296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668771 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.124 local terms energy: -153.379798 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.560 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.771441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195496 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.001 local terms energy: -166.232746 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -599.261442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.261442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315376 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.410250 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -50.208 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206875 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.000 local terms energy: -146.938136 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.762 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -554.926841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047213 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -138.492869 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.596 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -483.288056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208526 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -126.664 Base-Backbone interact. energy: 0.810 local terms energy: -128.028511 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -504.386656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530500 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -135.717 Base-Backbone interact. energy: 1.828 local terms energy: -130.392272 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -485.749526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.290814 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -142.724 Base-Backbone interact. energy: 0.717 local terms energy: -133.577923 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -37.451 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: 378 Temperature: 0.900000 Total energy: -610.474623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635330 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.004 local terms energy: -166.771250 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -590.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920951 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.015 local terms energy: -157.472145 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.009 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.659915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906010 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.015 local terms energy: -157.296856 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.124 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.265445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501999 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.001 local terms energy: -149.612174 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -571.662661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033360 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -141.797083 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -46.783 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -583.499535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735405 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -149.033362 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.974 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -559.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412432 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.002 local terms energy: -149.303031 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -483.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147472 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -142.969 Base-Backbone interact. energy: 2.456 local terms energy: -134.852991 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -494.374820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977583 (E_RNA) where: Base-Base interactions energy: -358.450 where: short stacking energy: -141.766 Base-Backbone interact. energy: -1.173 local terms energy: -137.354259 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -492.648235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.648235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904677 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.267 local terms energy: -132.513245 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -616.552847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.552847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.785360 (E_RNA) where: Base-Base interactions energy: -449.717 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.041 local terms energy: -167.027141 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.627689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891527 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.005 local terms energy: -164.600997 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -585.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376191 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.167851 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.968 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316086 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.042 local terms energy: -159.748262 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -597.347892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695579 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -159.441207 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.313313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749083 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.004 local terms energy: -152.662192 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.867 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -563.929526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351729 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.002 local terms energy: -142.778851 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.252 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.948379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.948379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120857 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.023 local terms energy: -120.736167 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.272 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -482.804312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.005304 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.895 local terms energy: -126.130224 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -487.176165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608936 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.816 local terms energy: -112.614335 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830839 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.752 local terms energy: -158.019846 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -599.114298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239818 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.000 local terms energy: -150.621857 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -603.227125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446822 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.000 local terms energy: -155.126313 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -581.431963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734765 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.062 local terms energy: -151.355930 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.910349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373184 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.004 local terms energy: -156.525759 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -581.793951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373427 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.008 local terms energy: -159.770216 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.008 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.809427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123222 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -138.819288 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -509.428541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046255 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -133.646 Base-Backbone interact. energy: 3.694 local terms energy: -135.773478 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -517.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.536685 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.485 local terms energy: -131.640870 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -462.920148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028155 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -140.457 Base-Backbone interact. energy: 0.449 local terms energy: -116.289958 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.820529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008579 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.000 local terms energy: -171.377573 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.653336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880448 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.004 local terms energy: -159.180101 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.773 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -600.722078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859142 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.004 local terms energy: -165.001385 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.313 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -595.379038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193942 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.042 local terms energy: -160.306924 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.474413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750954 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.001 local terms energy: -143.778169 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.435008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744706 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.000 local terms energy: -143.467147 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.228 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.187162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908491 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.002 local terms energy: -138.108940 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -537.202619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130871 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -142.299 Base-Backbone interact. energy: 0.066 local terms energy: -145.611356 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -39.574 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: 381 Temperature: 1.300000 Total energy: -501.991358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.991358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840394 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -135.822 Base-Backbone interact. energy: 0.446 local terms energy: -138.758297 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -451.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.910017 (E_RNA) where: Base-Base interactions energy: -344.767 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.838 local terms energy: -114.254789 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.707605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989631 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.001 local terms energy: -163.535332 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.139 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: 382 Temperature: 0.950000 Total energy: -593.557128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738140 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.005 local terms energy: -152.300311 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -597.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967567 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.157 local terms energy: -161.444925 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -601.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604969 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.016112 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.421157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879685 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.042 local terms energy: -157.054517 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.276992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488433 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.005 local terms energy: -134.331344 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.263 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -570.574771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128097 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.635 local terms energy: -152.648684 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -506.761015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.761015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917052 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.885 local terms energy: -119.807313 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -503.179465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.745752 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.536 local terms energy: -134.907149 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -431.684197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.684197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005080 (E_RNA) where: Base-Base interactions energy: -330.659 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.173 local terms energy: -112.338942 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -612.117632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308138 (E_RNA) where: Base-Base interactions energy: -454.257 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.002 local terms energy: -158.846164 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996685 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.030 local terms energy: -161.229137 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.464 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -581.924224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.170832 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.002 local terms energy: -149.437066 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -593.286849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608767 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -151.725842 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -579.419268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242248 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.239 local terms energy: -151.266214 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -586.118567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206721 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.012 local terms energy: -154.206636 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.239 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -570.756784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932841 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.000 local terms energy: -148.159490 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.837 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -510.671150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.671150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610902 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -139.380 Base-Backbone interact. energy: -1.261 local terms energy: -138.281252 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.631 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -505.581154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.581154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164515 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -137.839 Base-Backbone interact. energy: 1.645 local terms energy: -132.605122 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -440.634600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.464762 (E_RNA) where: Base-Base interactions energy: -339.116 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.334 local terms energy: -110.014432 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.661672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.661672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.779950 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.239 local terms energy: -167.022258 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.898 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: 384 Temperature: 0.950000 Total energy: -610.183608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.241895 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.001 local terms energy: -163.407013 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.150 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327819 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.002 local terms energy: -154.425296 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.525 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -596.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859770 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.007 local terms energy: -161.797479 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.420 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: 384 Temperature: 1.100000 Total energy: -588.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451848 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.020 local terms energy: -151.391380 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.308816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452321 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.006 local terms energy: -145.598325 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.615597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070339 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.291 local terms energy: -146.447588 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -515.299132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.299132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629338 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -145.089 Base-Backbone interact. energy: 3.223 local terms energy: -128.312054 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.065 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -490.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583134 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -136.311 Base-Backbone interact. energy: 0.794 local terms energy: -133.418834 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -472.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279721 (E_RNA) where: Base-Base interactions energy: -350.424 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.917 local terms energy: -125.938307 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -616.010204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244566 (E_RNA) where: Base-Base interactions energy: -450.317 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.000 local terms energy: -165.927036 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.222321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630991 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.042 local terms energy: -163.551754 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.524 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.781690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937480 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -156.196801 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656053 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.602339 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.602 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -595.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755490 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.550449 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.932 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -572.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849213 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.004 local terms energy: -148.845493 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -49.383 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -580.667183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234977 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.004 local terms energy: -152.867287 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -507.901176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331465 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.449 local terms energy: -125.112035 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -500.940859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660304 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.037 local terms energy: -124.957170 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -521.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542795 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -140.342 Base-Backbone interact. energy: 1.749 local terms energy: -135.842110 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -618.575247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.727815 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.000 local terms energy: -169.296042 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134033 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.263721 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -592.860861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053648 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.000 local terms energy: -161.521517 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -598.729876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831262 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.015993 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216409 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.128 local terms energy: -150.297146 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.920 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -575.655970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067328 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.004 local terms energy: -154.932983 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -552.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195674 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.018 local terms energy: -145.116007 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -44.992 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -513.674548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.674548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.794600 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -145.832 Base-Backbone interact. energy: 4.075 local terms energy: -132.248092 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -551.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220918 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.007 local terms energy: -129.881635 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -489.844846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484091 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.577 local terms energy: -129.230166 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 5.639 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.234111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323605 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.123 local terms energy: -166.945310 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -598.108688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518307 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -151.925345 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365269 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.025 local terms energy: -154.904357 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465416 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -154.675631 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.266 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -581.412273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629769 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.016 local terms energy: -152.794818 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.968704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307318 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.010 local terms energy: -143.407143 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -46.214 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -562.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506344 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.297327 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.326 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467333 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.009 local terms energy: -151.603009 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -49.710 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -505.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.536977 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -141.030 Base-Backbone interact. energy: 2.273 local terms energy: -126.422913 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -500.571092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816614 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.069 local terms energy: -129.955563 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -608.907995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.907995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320850 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.000 local terms energy: -170.418355 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.732908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949671 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -165.045962 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.462 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.954539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160582 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.035 local terms energy: -166.143349 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -51.671 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: 388 Temperature: 1.050000 Total energy: -587.869789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041598 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.011 local terms energy: -146.444818 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -575.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426364 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.332 local terms energy: -138.823214 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.308703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.622214 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.045 local terms energy: -141.344416 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -560.626676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737811 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.001 local terms energy: -143.630090 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.246 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -558.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493465 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.003 local terms energy: -146.360761 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -511.577954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953189 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -145.406 Base-Backbone interact. energy: 2.603 local terms energy: -136.714132 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -499.391959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613577 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.494 local terms energy: -135.066365 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -37.797 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -618.444913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.773444 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -174.986 Base-Backbone interact. energy: 0.435 local terms energy: -169.428079 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -47.924 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.368518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590847 (E_RNA) where: Base-Base interactions energy: -447.088 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.003 local terms energy: -153.500029 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.451 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: 389 Temperature: 1.000000 Total energy: -609.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557741 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -168.239808 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.422 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786348 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.003 local terms energy: -152.427983 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.921960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233479 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -154.954550 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -565.887640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377420 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.321 local terms energy: -149.511699 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.845 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -570.980557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049348 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.073 local terms energy: -145.060125 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -46.563 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -562.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381411 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.002 local terms energy: -148.568737 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -497.481792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.481792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.480638 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -137.960 Base-Backbone interact. energy: -1.741 local terms energy: -129.219828 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -512.804111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.804111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151814 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.962 local terms energy: -116.846631 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -609.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665389 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.425 local terms energy: -165.463323 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.467 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.532094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672338 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.002 local terms energy: -159.807137 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -586.304564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453077 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.005 local terms energy: -151.393732 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -593.601040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073758 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.004 local terms energy: -160.489593 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.467558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759160 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.007 local terms energy: -151.503027 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -51.908 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -575.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399756 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.047 local terms energy: -153.128565 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -567.890402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374852 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.472359 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.851696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247335 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.186 local terms energy: -140.405080 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -49.342 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -493.423425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904339 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.108 local terms energy: -135.014733 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -508.130200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539720 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.915 local terms energy: -129.324328 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030314 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.003 local terms energy: -162.734787 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.464 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -597.204769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575712 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.002 local terms energy: -160.515981 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -600.955709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114708 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.531862 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.230789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944412 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.041 local terms energy: -162.531707 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -583.505433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722595 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.375042 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -587.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239751 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.045 local terms energy: -153.846174 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.594 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.772317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013712 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.005 local terms energy: -151.728566 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -559.774943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366944 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.000 local terms energy: -140.154433 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -492.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989851 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -137.019 Base-Backbone interact. energy: 6.300 local terms energy: -129.341581 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -38.301 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -481.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667304 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -136.794 Base-Backbone interact. energy: 2.157 local terms energy: -120.597045 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.110409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247384 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.291 local terms energy: -174.684809 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.934 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -611.259058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.259058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526710 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.123 local terms energy: -165.270585 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.764227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293136 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.497 local terms energy: -162.262419 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -602.649287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948022 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.239 local terms energy: -167.104963 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -588.576986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847548 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.243 local terms energy: -157.678059 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.080398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552952 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.009 local terms energy: -145.956538 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -574.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023921 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.282 local terms energy: -151.442000 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -561.874090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521398 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -142.329806 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -494.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.751214 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -144.339 Base-Backbone interact. energy: 0.859 local terms energy: -116.083481 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -492.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900930 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -135.879 Base-Backbone interact. energy: 0.019 local terms energy: -120.846139 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -609.311311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370486 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.001 local terms energy: -165.644514 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.770380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909952 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.653037 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.813 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.562865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080177 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.123 local terms energy: -150.845649 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.380 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -593.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368238 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.006 local terms energy: -160.180662 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -589.983079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181979 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.576 local terms energy: -163.019942 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -580.396847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.622474 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.000 local terms energy: -143.840503 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.110 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -572.782965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420265 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -147.156488 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -50.258 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -567.875241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170644 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.004 local terms energy: -140.217799 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -50.198 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -491.411540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836320 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -142.277 Base-Backbone interact. energy: 0.842 local terms energy: -117.519157 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -37.462 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -460.230129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.230129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.840399 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.834 local terms energy: -132.560606 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -33.911 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475121 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.000 local terms energy: -168.202633 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -607.000931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.138634 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.003 local terms energy: -153.833014 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.867 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -599.318732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649186 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.041 local terms energy: -159.501547 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.274240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678301 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.008 local terms energy: -146.228653 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -46.728 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: 394 Temperature: 1.100000 Total energy: -595.353234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510036 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.010 local terms energy: -156.604738 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -577.380821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975282 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.004 local terms energy: -155.197678 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.150 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910554 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.009 local terms energy: -150.264583 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -48.157 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.547392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931332 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.401 local terms energy: -136.367990 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -50.033 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -506.598672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.598672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431092 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -135.826 Base-Backbone interact. energy: 2.052 local terms energy: -139.649504 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -466.128609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.710356 (E_RNA) where: Base-Base interactions energy: -341.365 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.543 local terms energy: -129.887807 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -617.551805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.551805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.811762 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.000 local terms energy: -168.017011 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.758 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376250 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.002 local terms energy: -159.485559 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.533 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.046111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101566 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.002 local terms energy: -153.544920 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -591.235309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715980 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.239 local terms energy: -152.381365 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.093 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325297 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.009 local terms energy: -149.758442 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.248433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350394 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.014 local terms energy: -151.621461 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -585.329664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929585 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.005 local terms energy: -154.952043 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.261 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.844109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906583 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.003 local terms energy: -141.846360 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.928 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -495.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.767154 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -127.426 Base-Backbone interact. energy: -0.165 local terms energy: -132.971697 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -477.074822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.074822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701913 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -134.060 Base-Backbone interact. energy: 3.567 local terms energy: -124.281316 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -610.570480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801162 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.001 local terms energy: -166.211063 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.840 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: 396 Temperature: 0.950000 Total energy: -608.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070223 (E_RNA) where: Base-Base interactions energy: -450.554 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.001 local terms energy: -158.514559 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.994 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: 396 Temperature: 1.000000 Total energy: -595.663312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853390 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.002 local terms energy: -154.532437 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.851 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.157280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416992 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.027 local terms energy: -154.160639 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.413 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -578.971678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188804 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -149.789797 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380782 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -146.307833 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.096 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -567.735957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671630 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.157 local terms energy: -148.980859 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -569.124237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612643 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.002 local terms energy: -147.902663 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -462.840889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.840889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334555 (E_RNA) where: Base-Base interactions energy: -339.983 where: short stacking energy: -130.780 Base-Backbone interact. energy: 1.134 local terms energy: -127.485987 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -470.515935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400537 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.365 local terms energy: -122.357267 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 3.885 (S_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: 397 Temperature: 0.900000 Total energy: -602.631288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835323 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.894825 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.858468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083659 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -170.084037 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.641316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848416 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.042 local terms energy: -144.898113 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -593.747702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824890 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.047 local terms energy: -158.691485 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.821 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.756641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026393 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.000 local terms energy: -149.216429 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -579.568818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907102 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.011 local terms energy: -143.641445 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -570.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419504 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -141.135084 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.063469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283053 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.002 local terms energy: -146.581429 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.197 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -467.727102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.727102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515525 (E_RNA) where: Base-Base interactions energy: -345.441 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.005 local terms energy: -125.069120 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 2.788 (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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -469.947012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.947012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.620094 (E_RNA) where: Base-Base interactions energy: -362.491 where: short stacking energy: -131.805 Base-Backbone interact. energy: 0.448 local terms energy: -113.258163 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.225686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.225686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385753 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.001 local terms energy: -167.020797 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.950992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012812 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.292517 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.785 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -606.176273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455590 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.089 local terms energy: -167.255374 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.789002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041763 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.124 local terms energy: -157.764395 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -589.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237552 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.430 local terms energy: -159.384635 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.502325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.742542 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -167.551 Base-Backbone interact. energy: 0.491 local terms energy: -154.230125 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -574.670020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731799 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.039 local terms energy: -141.736587 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -49.694 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -559.937178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.177018 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.037 local terms energy: -146.614047 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -45.353 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -493.168797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277421 (E_RNA) where: Base-Base interactions energy: -360.005 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.820 local terms energy: -135.034956 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -472.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.860138 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.174 local terms energy: -105.141329 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 2.542 (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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -603.462091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707055 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -163.756456 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -611.514067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156027 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.002 local terms energy: -165.004159 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -599.814473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995101 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.001 local terms energy: -156.867081 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.071 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -592.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581225 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.281 local terms energy: -159.827943 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.240843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782518 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.158 local terms energy: -150.977515 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.029 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: 399 Temperature: 1.150000 Total energy: -569.278255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429592 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.002 local terms energy: -147.737240 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.505 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036323 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.002 local terms energy: -141.509559 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -500.897496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184633 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -146.048 Base-Backbone interact. energy: 0.406 local terms energy: -123.014680 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -564.029756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803151 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.132 local terms energy: -151.714624 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.605 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -456.613818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.353848 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -123.531 Base-Backbone interact. energy: 1.238 local terms energy: -121.213928 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -619.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.751262 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.002 local terms energy: -169.250693 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.224 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -597.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870024 (E_RNA) where: Base-Base interactions energy: -449.181 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.005 local terms energy: -148.764170 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.029 (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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.081336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484230 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -157.608978 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.660801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900619 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -174.369 Base-Backbone interact. energy: -0.001 local terms energy: -145.961022 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.727 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -582.558134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864755 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -147.457655 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.389548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593181 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.786 local terms energy: -157.704228 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.702 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -504.337528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.337528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387052 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -140.146 Base-Backbone interact. energy: 2.656 local terms energy: -141.396992 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -554.982161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674471 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.001 local terms energy: -148.477898 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -559.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182254 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.007 local terms energy: -161.197124 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.544 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -466.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.719619 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -129.920 Base-Backbone interact. energy: 1.603 local terms energy: -118.490219 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -609.963696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235541 (E_RNA) where: Base-Base interactions energy: -449.981 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.240 local terms energy: -160.014488 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -614.317863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.623762 (E_RNA) where: Base-Base interactions energy: -449.396 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -165.226435 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836158 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -156.939764 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -596.753435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892810 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.156 local terms energy: -162.153069 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.068 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -586.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658402 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.002 local terms energy: -152.190649 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.355 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -585.158631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590980 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.239 local terms energy: -151.447609 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.914 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -517.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.916701 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -140.267 Base-Backbone interact. energy: 2.543 local terms energy: -152.753129 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 3.218 (S_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: 401 Temperature: 1.250000 Total energy: -548.258417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780977 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.010 local terms energy: -138.080857 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.461 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -549.874764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.874764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564373 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.010 local terms energy: -141.009880 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -46.338 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -456.070181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.274238 (E_RNA) where: Base-Base interactions energy: -342.018 where: short stacking energy: -124.295 Base-Backbone interact. energy: 1.454 local terms energy: -118.710118 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. 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: -614.951555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.951555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.412590 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.123 local terms energy: -174.565002 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -51.252 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -609.053265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315890 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.005 local terms energy: -163.846635 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.509 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559418 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.335 local terms energy: -163.650124 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -602.503130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778294 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.042 local terms energy: -158.934303 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -591.040067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201642 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.239 local terms energy: -148.510403 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.702 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.847008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009573 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.347708 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.185 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.931303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630994 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.002 local terms energy: -148.053267 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -504.992240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.433687 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -140.030 Base-Backbone interact. energy: 1.981 local terms energy: -125.652649 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.294 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -552.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943061 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -137.487544 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.004 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.261318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954985 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.343 local terms energy: -119.101428 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -614.367531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464575 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -166.477782 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.963 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.542705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.542705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625752 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.043 local terms energy: -159.725491 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.753 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -602.165349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570484 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.003 local terms energy: -160.754292 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.754 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -589.215068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533867 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -153.659361 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728770 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.004 local terms energy: -149.521464 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -558.006865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.406602 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.003 local terms energy: -135.999867 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.797 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.977455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853696 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -155.518 Base-Backbone interact. energy: 0.785 local terms energy: -155.624792 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -553.969921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539782 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.084 local terms energy: -137.513210 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.868 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -493.031169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638940 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -129.880 Base-Backbone interact. energy: 0.199 local terms energy: -124.498891 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -476.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717609 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -135.469 Base-Backbone interact. energy: -0.589 local terms energy: -133.104656 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. 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: -606.572527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736023 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.000 local terms energy: -153.077031 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -604.369530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419098 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -174.479099 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -608.368210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561852 (E_RNA) where: Base-Base interactions energy: -448.453 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.486 local terms energy: -159.622873 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.973731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289085 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -166.386 Base-Backbone interact. energy: 2.710 local terms energy: -153.929321 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -589.403219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546401 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.080362 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.162 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -560.023042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527588 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.000 local terms energy: -139.896210 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -553.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593575 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.018 local terms energy: -146.750203 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -46.895 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -571.868782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181496 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.001 local terms energy: -139.878519 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -10.477 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -493.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433838 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -140.855 Base-Backbone interact. energy: 0.799 local terms energy: -112.036902 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -38.190 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -460.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.443626 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.205 local terms energy: -115.240768 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.624763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.624763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814215 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.370319 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -606.212583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658100 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.041 local terms energy: -163.266254 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.092 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021832 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -167.822 Base-Backbone interact. energy: 0.118 local terms energy: -165.260926 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545363 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -158.618898 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -51.227 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: 405 Temperature: 1.100000 Total energy: -585.450840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674386 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.233 local terms energy: -154.678105 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.803 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.270043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870103 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.007 local terms energy: -161.158881 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -562.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763725 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.001 local terms energy: -142.411794 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -567.589072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069941 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.012 local terms energy: -152.338988 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -50.145 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -480.083609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.083609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.656841 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.304 local terms energy: -128.736782 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -440.615101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495232 (E_RNA) where: Base-Base interactions energy: -326.596 where: short stacking energy: -119.626 Base-Backbone interact. energy: 3.556 local terms energy: -126.455379 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -620.288638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.288638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.498136 (E_RNA) where: Base-Base interactions energy: -451.559 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.001 local terms energy: -168.937574 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -610.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692901 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -167.619615 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -602.006775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077727 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.001 local terms energy: -156.586631 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -592.955572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398497 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.002 local terms energy: -158.396439 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.979 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -582.526709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662234 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.073 local terms energy: -153.183267 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.008772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283774 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -159.862 Base-Backbone interact. energy: 0.482 local terms energy: -156.171227 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -572.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649279 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -153.241825 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.820 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -570.656693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635494 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.063 local terms energy: -142.159867 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -488.708191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274812 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -132.703 Base-Backbone interact. energy: -1.856 local terms energy: -124.072375 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -452.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.812574 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.196 local terms energy: -125.288365 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -612.309592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364914 (E_RNA) where: Base-Base interactions energy: -451.369 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.994790 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -613.891664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.891664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.083551 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.003 local terms energy: -167.592202 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.865690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175876 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -177.816 Base-Backbone interact. energy: -0.006 local terms energy: -152.726533 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -594.063775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626436 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.011 local terms energy: -155.738991 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.962 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277601 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.002 local terms energy: -145.045902 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -583.593573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045423 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -165.733 Base-Backbone interact. energy: 0.560 local terms energy: -153.165564 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.593 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -572.464395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763169 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.009 local terms energy: -144.098878 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -47.617 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014416 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.007 local terms energy: -144.642546 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.265 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -497.400634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.400634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616467 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.567 local terms energy: -139.891119 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -446.973046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.973046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381567 (E_RNA) where: Base-Base interactions energy: -335.122 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.194 local terms energy: -120.066084 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.128953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.128953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.357658 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.000 local terms energy: -170.437063 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.124337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.124337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271609 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.003 local terms energy: -161.876130 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.079 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -599.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545397 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.278 local terms energy: -163.723816 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.003 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -594.507808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087164 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.124 local terms energy: -166.181321 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -585.404735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.404735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661151 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.281 local terms energy: -145.488211 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.771 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -577.693936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952135 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.014 local terms energy: -147.543818 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -569.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019023 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.020 local terms energy: -151.344342 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -554.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621400 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.002 local terms energy: -136.665887 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -45.120 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -507.715928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.715928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149846 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -131.563 Base-Backbone interact. energy: 2.254 local terms energy: -137.870214 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -462.947035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376137 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.303 local terms energy: -114.773421 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -29.996 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -609.684581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044727 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.001 local terms energy: -164.445211 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.935 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -610.532975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788962 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.247 local terms energy: -167.397360 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676396 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.006 local terms energy: -162.754549 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -600.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201427 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.001 local terms energy: -165.706947 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -52.898 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -581.186221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811190 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.019 local terms energy: -155.845762 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.689 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590785 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.086 local terms energy: -133.003802 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.451932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251403 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.009 local terms energy: -153.026303 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -570.095316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485267 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.527702 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -47.839 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -501.012934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.276093 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -138.971 Base-Backbone interact. energy: 0.376 local terms energy: -126.224337 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -463.814597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655837 (E_RNA) where: Base-Base interactions energy: -346.425 where: short stacking energy: -128.106 Base-Backbone interact. energy: 0.799 local terms energy: -125.029752 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.376993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644338 (E_RNA) where: Base-Base interactions energy: -447.503 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.001 local terms energy: -162.139782 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -607.031613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578176 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.043 local terms energy: -160.376615 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.271 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.663628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856166 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.004 local terms energy: -155.832233 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -588.170038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859195 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.438765 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -590.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499321 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.012 local terms energy: -156.024557 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -579.873898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080399 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.087 local terms energy: -144.377988 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -49.315 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.509227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999774 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -143.450946 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.396 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.759461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609651 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.076 local terms energy: -144.754868 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -511.617189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267171 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -138.936 Base-Backbone interact. energy: 2.174 local terms energy: -125.801386 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.016 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -446.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.419023 (E_RNA) where: Base-Base interactions energy: -328.282 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.277 local terms energy: -128.859875 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -616.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.663899 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.541 local terms energy: -167.504922 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.834 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935598 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.244 local terms energy: -164.666329 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.590577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660795 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.885543 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.460 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -583.993777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461748 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.006 local terms energy: -155.318206 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752764 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.001 local terms energy: -151.252377 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -48.736 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.635944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798279 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.540989 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.194 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.805860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986600 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.002 local terms energy: -149.437357 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.469 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -526.355004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169735 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -150.667 Base-Backbone interact. energy: 0.780 local terms energy: -126.245551 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226341 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.001 local terms energy: -146.687878 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.364 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -439.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443531 (E_RNA) where: Base-Base interactions energy: -334.698 where: short stacking energy: -115.656 Base-Backbone interact. energy: 1.029 local terms energy: -112.774421 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.286337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548846 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.124 local terms energy: -161.424266 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -615.415944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.415944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555078 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.000 local terms energy: -169.442558 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.170849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774620 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.378385 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.936496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491668 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.097 local terms energy: -160.401830 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -589.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978855 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.576 local terms energy: -154.218196 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964171 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.002 local terms energy: -141.329706 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.482 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -569.013465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089374 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.006 local terms energy: -145.826495 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -522.616888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.776495 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.367 local terms energy: -141.097568 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -552.006378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445632 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.002 local terms energy: -147.182118 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.953 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -431.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.871095 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -113.954 Base-Backbone interact. energy: 1.309 local terms energy: -123.830282 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929540 (E_RNA) where: Base-Base interactions energy: -450.751 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.122 local terms energy: -162.168546 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -610.181372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.181372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436357 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.001 local terms energy: -167.018350 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.404196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702879 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.005 local terms energy: -158.135064 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.401 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -592.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996906 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.003 local terms energy: -164.707723 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -581.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488077 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.002 local terms energy: -162.627621 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -584.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.888348 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.032 local terms energy: -155.883942 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.944631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262367 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.012 local terms energy: -143.983879 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -547.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279121 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.019 local terms energy: -140.108443 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -47.198 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -502.619778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.392575 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -146.536 Base-Backbone interact. energy: 1.715 local terms energy: -119.235975 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -34.132 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -422.959105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.959105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.705065 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.448 local terms energy: -100.463066 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -614.265130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546851 (E_RNA) where: Base-Base interactions energy: -447.950 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.001 local terms energy: -166.596043 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -617.767507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.767507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831599 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.000 local terms energy: -173.507655 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.070 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -596.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277805 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.002 local terms energy: -156.355404 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.828626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885563 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.009 local terms energy: -157.889439 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -50.975 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -583.566257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781555 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.003 local terms energy: -146.750386 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.035 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: 414 Temperature: 1.150000 Total energy: -573.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081083 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.280 local terms energy: -148.243476 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.020 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -573.786728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977684 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.152 local terms energy: -150.400361 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -565.029334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244611 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.003 local terms energy: -143.971356 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.479 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -505.933087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.844492 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -142.690 Base-Backbone interact. energy: 1.769 local terms energy: -124.815804 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -417.465068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.675465 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -111.872 Base-Backbone interact. energy: -1.169 local terms energy: -103.413154 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.027574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131374 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.004 local terms energy: -164.352744 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.205 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.627954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924653 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.002 local terms energy: -150.161286 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.368600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719325 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.562683 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065682 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.005 local terms energy: -159.454920 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.609043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165263 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.243 local terms energy: -156.975833 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -582.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591983 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.010 local terms energy: -157.336692 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859883 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.044 local terms energy: -145.223877 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -49.262 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.456649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916187 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.020 local terms energy: -143.673912 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -497.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328743 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.915 local terms energy: -134.338833 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 8.812 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -427.516419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.516419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.530739 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -114.010 Base-Backbone interact. energy: -1.378 local terms energy: -118.591150 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -610.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335526 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.010 local terms energy: -163.306337 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -605.376543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837479 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.009 local terms energy: -162.933721 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -599.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556703 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.001 local terms energy: -155.006047 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -51.914 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -596.916167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.916167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110782 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.041 local terms energy: -164.792170 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.588 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: 416 Temperature: 1.100000 Total energy: -579.736139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957808 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.002 local terms energy: -151.297023 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.549668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969417 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.243 local terms energy: -153.426273 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -559.758557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948731 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.001 local terms energy: -137.119917 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.174 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -568.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.292397 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -165.934 Base-Backbone interact. energy: 0.605 local terms energy: -158.805968 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.443 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -445.225199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.225199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343407 (E_RNA) where: Base-Base interactions energy: -336.905 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.770 local terms energy: -110.668505 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -492.879128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.830971 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.451 local terms energy: -129.850876 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -604.333065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512972 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.042 local terms energy: -157.074618 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -614.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943004 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.006 local terms energy: -166.297111 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.920855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336857 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.005 local terms energy: -162.487938 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.175 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -596.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646980 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.002 local terms energy: -163.607973 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.799 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.237268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.237268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629842 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.005 local terms energy: -163.979963 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.616566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934780 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.003 local terms energy: -150.407679 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -578.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239448 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.005 local terms energy: -146.032184 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.358 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -572.273502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.784089 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.041 local terms energy: -140.312535 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.532 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -443.253281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.253281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847186 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -124.999 Base-Backbone interact. energy: -1.008 local terms energy: -107.006762 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -481.411308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850067 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.241 local terms energy: -126.884769 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -613.716345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.769102 (E_RNA) where: Base-Base interactions energy: -451.210 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.007 local terms energy: -162.552379 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -610.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212469 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.321 local terms energy: -161.632727 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.252 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -596.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780561 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -167.897 Base-Backbone interact. energy: 0.352 local terms energy: -159.446140 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.560 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.572832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971852 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.122 local terms energy: -155.935272 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -586.667676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071515 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.002 local terms energy: -153.311209 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.212 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -588.917948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181698 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.600007 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.727 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -580.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157681 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.001 local terms energy: -148.941156 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.947 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -565.117236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427861 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.003 local terms energy: -144.126472 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.180 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -492.070452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.435897 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -136.330 Base-Backbone interact. energy: 0.347 local terms energy: -125.374190 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -438.427282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672579 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.685 local terms energy: -104.486119 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -616.771328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.841794 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -168.595 Base-Backbone interact. energy: 0.436 local terms energy: -167.554698 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -607.439780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697786 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.280 local terms energy: -167.319329 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.134 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510783 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.149526 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.362 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.423322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754772 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -161.320993 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -583.873245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977761 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.239 local terms energy: -157.680325 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -583.176890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472616 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.810761 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -577.910490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219412 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.001 local terms energy: -151.309245 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -576.776039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052921 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.153 local terms energy: -154.516553 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -485.300167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255419 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.160 local terms energy: -139.029822 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -404.907120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.718960 (E_RNA) where: Base-Base interactions energy: -302.135 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.597 local terms energy: -116.986659 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -617.040117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.040117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.550508 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -181.005 Base-Backbone interact. energy: -0.083 local terms energy: -168.640169 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.983 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.728762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221067 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.004 local terms energy: -174.146779 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533350 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.413 local terms energy: -163.198151 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.797312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990029 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.578 local terms energy: -147.638839 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992577 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.003 local terms energy: -147.743230 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.374498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711852 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.005 local terms energy: -149.243000 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.700 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.965192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796090 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.024 local terms energy: -160.076571 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.004847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248176 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.018 local terms energy: -150.185684 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -453.049066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.049066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.372886 (E_RNA) where: Base-Base interactions energy: -321.747 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.642 local terms energy: -135.984404 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 5.324 (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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -468.407442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.407442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076549 (E_RNA) where: Base-Base interactions energy: -348.934 where: short stacking energy: -127.122 Base-Backbone interact. energy: 0.094 local terms energy: -125.235956 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -612.899755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.899755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320019 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.001 local terms energy: -174.816311 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -604.201294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350997 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -168.806098 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -605.411875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677040 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.001 local terms energy: -170.527349 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.828 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.606301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663085 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -165.117 Base-Backbone interact. energy: -1.174 local terms energy: -158.057852 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.959 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.568344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620253 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.158 local terms energy: -147.757110 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.421113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639978 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.003 local terms energy: -149.136477 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.830178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939377 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.170 local terms energy: -145.713769 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -49.463 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -568.309370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578083 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.001 local terms energy: -151.970083 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.168 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -422.452643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.452643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.030621 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -127.244 Base-Backbone interact. energy: 0.724 local terms energy: -112.934209 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -472.752393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.551615 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -133.374 Base-Backbone interact. energy: 3.995 local terms energy: -123.029576 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -620.533215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.533215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.618664 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.001 local terms energy: -171.614607 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.878 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -611.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936499 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.001 local terms energy: -159.313923 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -593.604051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940825 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.369050 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.034 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926724 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.003 local terms energy: -160.100203 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.518618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725495 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.123 local terms energy: -145.324775 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.130 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.010265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322720 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.002 local terms energy: -150.591413 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -46.790 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -575.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246804 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.784148 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.965 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -559.675266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765158 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.010 local terms energy: -144.313772 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.436 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -489.216377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.896388 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.263 local terms energy: -132.919554 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -414.546945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008710 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.038 local terms energy: -117.103969 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -613.216232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453281 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -175.517 Base-Backbone interact. energy: -0.044 local terms energy: -163.404197 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.423 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -609.009660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.009660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217869 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.607 local terms energy: -162.687823 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -607.873931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222140 (E_RNA) where: Base-Base interactions energy: -444.428 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.000 local terms energy: -163.794162 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.086609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558378 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.160 local terms energy: -154.232017 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -584.572194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766892 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.026 local terms energy: -151.483398 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.461 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -576.550361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906299 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -150.440245 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -569.203379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741941 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.162 local terms energy: -142.392905 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.828 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587963 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.004 local terms energy: -129.250430 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -483.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188930 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -130.017 Base-Backbone interact. energy: 0.228 local terms energy: -128.284957 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -402.573945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.573945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.912748 (E_RNA) where: Base-Base interactions energy: -294.002 where: short stacking energy: -108.708 Base-Backbone interact. energy: -1.306 local terms energy: -113.605323 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -614.911848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142344 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.044 local terms energy: -172.681896 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.474334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008127 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.093904 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.349 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -604.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157669 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.223897 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -598.986643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157007 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.106008 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.180 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.988589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.988589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143276 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.004 local terms energy: -147.968401 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -588.798422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035769 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.048 local terms energy: -158.216081 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.139 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -572.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499974 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -138.809968 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.502 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.369460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299325 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.001 local terms energy: -138.688604 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -45.594 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -464.466927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.615184 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -118.485 Base-Backbone interact. energy: 2.814 local terms energy: -134.115446 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -416.555043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.555043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.298042 (E_RNA) where: Base-Base interactions energy: -318.792 where: short stacking energy: -115.920 Base-Backbone interact. energy: 1.104 local terms energy: -104.610702 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -31.737 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.792464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038037 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.002 local terms energy: -169.794030 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -605.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200161 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.002 local terms energy: -171.162697 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -608.054039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900330 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.005 local terms energy: -173.727534 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -595.313184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624056 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.239 local terms energy: -159.047527 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.617 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.801352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902190 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.001 local terms energy: -149.474271 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -601.696732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863247 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -163.227415 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.604 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -564.453138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737667 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -139.917911 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -547.139669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270822 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.003 local terms energy: -142.777503 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -47.828 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -495.027526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.027526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166154 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -136.403 Base-Backbone interact. energy: 0.021 local terms energy: -114.019103 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -412.014347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.339416 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -109.156 Base-Backbone interact. energy: -1.895 local terms energy: -115.765630 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -617.197453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.197453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303764 (E_RNA) where: Base-Base interactions energy: -453.529 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.635 local terms energy: -163.139913 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -611.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.130813 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.008 local terms energy: -165.065092 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.366 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -602.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115671 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.123 local terms energy: -161.257849 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.587231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209079 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.699 local terms energy: -154.332521 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -593.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805590 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.011 local terms energy: -162.541430 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078967 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.148 local terms energy: -153.617384 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -575.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648341 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.245 local terms energy: -146.706460 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.453 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -558.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668991 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.006 local terms energy: -141.417800 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -49.031 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -489.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.447296 (E_RNA) where: Base-Base interactions energy: -371.920 where: short stacking energy: -131.098 Base-Backbone interact. energy: 1.731 local terms energy: -124.459669 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -420.431706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.431706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.869581 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.258 local terms energy: -108.766990 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.016 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -612.867167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.077716 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.123 local terms energy: -169.556111 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -611.431970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569074 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.291 local terms energy: -161.841405 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.962 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: 427 Temperature: 1.000000 Total energy: -601.298237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537796 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.010 local terms energy: -159.934424 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.057620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412656 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.244 local terms energy: -154.474924 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -50.903 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: 427 Temperature: 1.100000 Total energy: -588.886912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944103 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.596819 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -50.339 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -586.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704806 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -156.318158 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.795 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -578.262896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696042 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.295 local terms energy: -143.354674 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.336 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -566.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170391 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.332 local terms energy: -141.126682 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -483.680442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.680442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629019 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -133.164 Base-Backbone interact. energy: 0.178 local terms energy: -123.895187 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -417.995375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.342026 (E_RNA) where: Base-Base interactions energy: -304.463 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.041 local terms energy: -122.837981 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 9.347 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.941516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.990245 (E_RNA) where: Base-Base interactions energy: -455.205 where: short stacking energy: -178.539 Base-Backbone interact. energy: 0.407 local terms energy: -155.191840 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -614.615255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.615255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762012 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.979013 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -52.512 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: 428 Temperature: 1.000000 Total energy: -595.737446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187319 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.001 local terms energy: -156.177426 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.861 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: 428 Temperature: 1.050000 Total energy: -587.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074498 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.001 local terms energy: -150.930401 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.447 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.192263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357352 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.004 local terms energy: -150.363774 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.564257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984449 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.001 local terms energy: -141.230321 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -569.845613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.845613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284406 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.016 local terms energy: -136.179818 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -46.738 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -558.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182132 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -146.412751 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.111 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -429.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015658 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -114.010 Base-Backbone interact. energy: 1.693 local terms energy: -115.535331 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -487.666370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074759 (E_RNA) where: Base-Base interactions energy: -361.455 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.198 local terms energy: -131.421401 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.936336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961499 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.002 local terms energy: -168.069551 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -602.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.294531 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.001 local terms energy: -156.461262 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.233 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -596.362095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399410 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.007 local terms energy: -166.508253 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -581.557346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090547 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -145.780910 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -592.811775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306691 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.003 local terms energy: -160.415139 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.658 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -585.155826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886808 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.004 local terms energy: -162.502095 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -580.981834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290802 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.253 local terms energy: -148.397886 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -560.805318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316932 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.005 local terms energy: -145.193113 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.028 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -425.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.979185 (E_RNA) where: Base-Base interactions energy: -324.503 where: short stacking energy: -114.354 Base-Backbone interact. energy: 3.730 local terms energy: -107.206448 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -499.026303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.760518 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -136.239 Base-Backbone interact. energy: 0.450 local terms energy: -131.927109 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -620.385341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.385341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.683489 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.454 local terms energy: -167.385721 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.735541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110127 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.005 local terms energy: -164.004886 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -603.024581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245271 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.043 local terms energy: -164.983323 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -605.480226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503482 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.014 local terms energy: -162.213599 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -577.259113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545448 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.003 local terms energy: -138.790796 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.777 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -577.504824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858836 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.218 local terms energy: -158.494585 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -49.892 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -574.298750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873554 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.221 local terms energy: -145.074950 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.955 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: 430 Temperature: 1.250000 Total energy: -566.830969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716603 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -142.238595 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.456 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -496.079732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.079732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953623 (E_RNA) where: Base-Base interactions energy: -377.261 where: short stacking energy: -138.523 Base-Backbone interact. energy: 0.553 local terms energy: -126.245623 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -422.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.144188 (E_RNA) where: Base-Base interactions energy: -307.930 where: short stacking energy: -111.374 Base-Backbone interact. energy: 0.678 local terms energy: -122.892101 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -618.123685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335619 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.041 local terms energy: -174.200094 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.910672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027855 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.003 local terms energy: -162.125300 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.229 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.159395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189176 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -154.876696 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -595.272841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.711506 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.000 local terms energy: -162.161821 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.918353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152123 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.002 local terms energy: -147.336497 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.728 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -572.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179919 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -156.747 Base-Backbone interact. energy: 0.556 local terms energy: -153.044419 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -581.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623848 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.001 local terms energy: -154.489115 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.282 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -562.074654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412548 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.272 local terms energy: -135.485421 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.492 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -510.433186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418064 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -136.225 Base-Backbone interact. energy: -1.281 local terms energy: -150.792951 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -403.395590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.532546 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -116.594 Base-Backbone interact. energy: 0.230 local terms energy: -114.506707 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.555572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726977 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.580255 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.789 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.648867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014772 (E_RNA) where: Base-Base interactions energy: -449.859 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.001 local terms energy: -158.155608 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.014 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: 432 Temperature: 1.000000 Total energy: -608.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.444435 (E_RNA) where: Base-Base interactions energy: -446.308 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.134941 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.710 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -595.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303002 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.047 local terms energy: -165.492322 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.086 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -580.703567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172470 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.014 local terms energy: -150.865041 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.171 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -581.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224452 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -154.570933 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.546 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -576.831100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054228 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -167.397 Base-Backbone interact. energy: 0.104 local terms energy: -147.096639 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -552.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443390 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.180 local terms energy: -135.525748 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -46.733 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -501.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882618 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -143.999 Base-Backbone interact. energy: -1.048 local terms energy: -128.386724 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -405.313001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.382471 (E_RNA) where: Base-Base interactions energy: -300.024 where: short stacking energy: -113.562 Base-Backbone interact. energy: -1.172 local terms energy: -115.164510 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.565166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.565166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.726325 (E_RNA) where: Base-Base interactions energy: -449.707 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.872760 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -608.514680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660063 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.003 local terms energy: -162.705514 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.205845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328925 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.002 local terms energy: -160.914954 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -594.233608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746562 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -158.016015 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.976 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -591.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992755 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.005 local terms energy: -159.304065 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.434 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -578.724357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006558 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.537 local terms energy: -151.069857 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.228 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -573.994067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342836 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.000 local terms energy: -151.849133 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.755 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -569.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228742 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.000 local terms energy: -156.929272 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -499.754421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597828 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -133.974 Base-Backbone interact. energy: 0.292 local terms energy: -134.266838 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -393.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.460224 (E_RNA) where: Base-Base interactions energy: -290.716 where: short stacking energy: -109.847 Base-Backbone interact. energy: 2.417 local terms energy: -118.161843 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 13.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.107758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267963 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.001 local terms energy: -169.727319 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.160 (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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933350 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.490834 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -600.129475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703816 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -170.147 Base-Backbone interact. energy: 0.806 local terms energy: -160.527657 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.291266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544501 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.212 local terms energy: -168.127425 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.774 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: 434 Temperature: 1.100000 Total energy: -590.600753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231671 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -168.138 Base-Backbone interact. energy: 0.406 local terms energy: -155.846306 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.375 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -580.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653223 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -157.382404 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -585.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.095162 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.002 local terms energy: -152.593379 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -562.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136199 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.163 local terms energy: -151.321170 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.329 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -507.799949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.799949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166095 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -137.441 Base-Backbone interact. energy: 2.374 local terms energy: -140.262894 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -393.940722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.829440 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -104.671 Base-Backbone interact. energy: 1.876 local terms energy: -116.328449 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. 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: -610.916345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131328 (E_RNA) where: Base-Base interactions energy: -450.993 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.826559 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -606.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051420 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.122 local terms energy: -165.114983 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -603.039100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317977 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.014 local terms energy: -167.514824 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -594.332271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945397 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.003 local terms energy: -160.138656 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.082 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -581.258857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756619 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.006 local terms energy: -159.684668 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -580.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346883 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.090 local terms energy: -153.283154 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -571.362964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766832 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.014 local terms energy: -155.514356 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.081 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -561.767315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161474 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.422 local terms energy: -145.514799 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -504.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806483 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -141.578 Base-Backbone interact. energy: 0.703 local terms energy: -121.465634 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -8.512 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -384.304332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.249194 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.767 local terms energy: -116.035337 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -614.764317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.764317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.047393 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.000 local terms energy: -171.622134 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.709684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830123 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.000 local terms energy: -163.912395 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.584727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620800 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -164.599236 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.505 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -593.372332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753933 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.001 local terms energy: -152.392974 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -591.697369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030898 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.003 local terms energy: -155.846638 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.505832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098021 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.006 local terms energy: -147.582356 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -575.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654214 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.001 local terms energy: -150.142604 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -52.198 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -579.222696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367222 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.123 local terms energy: -155.750336 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -513.107393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660351 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.226 local terms energy: -143.878077 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -410.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.986658 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.003 local terms energy: -99.255488 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -618.827328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.827328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.061828 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.002 local terms energy: -177.421686 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -49.514 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -611.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456326 (E_RNA) where: Base-Base interactions energy: -450.445 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.047 local terms energy: -160.964600 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -51.649 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208087 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.012 local terms energy: -158.700458 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.800761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133779 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.002 local terms energy: -157.058339 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.595030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827242 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.579 local terms energy: -156.344501 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.429 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -582.461576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779191 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.000 local terms energy: -156.800998 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -573.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588381 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.239 local terms energy: -142.698485 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -513.581127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457646 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.081 local terms energy: -128.605867 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -560.022618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406124 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.413 local terms energy: -138.182001 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.111 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -410.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.764342 (E_RNA) where: Base-Base interactions energy: -300.066 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.845 local terms energy: -116.301953 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -614.968725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197688 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.004 local terms energy: -170.246972 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -610.830219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.830219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085487 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.000 local terms energy: -169.201074 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -594.378289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455037 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.156 local terms energy: -155.039392 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -596.402857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727767 (E_RNA) where: Base-Base interactions energy: -440.330 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.125 local terms energy: -156.273346 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -584.032933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175992 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.648404 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.199 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -577.618278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816246 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -164.686 Base-Backbone interact. energy: 0.677 local terms energy: -150.393001 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.031 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -562.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114817 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.008 local terms energy: -147.105242 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -46.147 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -501.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717632 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.116 local terms energy: -132.359922 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -541.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.794966 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.001 local terms energy: -119.370571 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -46.425 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: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -424.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.794316 (E_RNA) where: Base-Base interactions energy: -319.044 where: short stacking energy: -122.084 Base-Backbone interact. energy: -1.618 local terms energy: -113.132382 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -612.189792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567244 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.001 local terms energy: -164.356909 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.717 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -600.704905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066912 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.516948 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342314 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.289 local terms energy: -156.228916 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -598.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440345 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.004 local terms energy: -162.924219 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.299 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: 439 Temperature: 1.100000 Total energy: -589.257559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638024 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.558781 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.048 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.275718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853653 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -144.561970 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.295107 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.000 local terms energy: -153.864055 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -552.807918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739549 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.005 local terms energy: -138.270835 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -48.812 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -479.853254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360002 (E_RNA) where: Base-Base interactions energy: -348.185 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.309 local terms energy: -136.245909 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -430.439619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.439619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.123682 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -117.821 Base-Backbone interact. energy: 1.800 local terms energy: -110.724181 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.042617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157133 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.001 local terms energy: -172.107382 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -606.078158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341901 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.042 local terms energy: -163.028683 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.855 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -595.207137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532202 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.486 local terms energy: -167.266268 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136355 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.001 local terms energy: -159.913771 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.471 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -579.208945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615630 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.281 local terms energy: -153.456594 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.290 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -588.034612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459662 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.007 local terms energy: -157.533855 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -578.687168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123296 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.246 local terms energy: -165.910887 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.470 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.375171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506582 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.005 local terms energy: -147.190588 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -466.857574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112334 (E_RNA) where: Base-Base interactions energy: -363.431 where: short stacking energy: -126.589 Base-Backbone interact. energy: 1.421 local terms energy: -111.266841 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -486.616551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.004663 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -133.747 Base-Backbone interact. energy: -0.631 local terms energy: -140.005168 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -603.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277182 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.000 local terms energy: -165.131075 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.674 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.612022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.612022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943371 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -164.557 Base-Backbone interact. energy: -1.150 local terms energy: -172.466897 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -604.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330417 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.031 local terms energy: -168.561736 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.137500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414446 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.157 local terms energy: -146.989449 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -589.101575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224353 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.011 local terms energy: -169.059588 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -51.156 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.243770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653867 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.011 local terms energy: -150.182662 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.196244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283503 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.011 local terms energy: -148.077535 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -560.238555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710443 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -136.093385 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -494.858600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.858600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931698 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.389 local terms energy: -126.996068 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 6.073 (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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -447.208155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.208155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.515802 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.406 local terms energy: -120.392582 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -608.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134918 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.001 local terms energy: -169.528640 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -596.736359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121745 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.002 local terms energy: -158.287975 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -612.450175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.450175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.690726 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.002 local terms energy: -165.943935 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -585.040789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139425 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.042 local terms energy: -158.713769 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.578 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.422642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729491 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.048 local terms energy: -152.469674 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -576.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083752 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.003 local terms energy: -145.055615 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.595 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -564.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570792 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.003 local terms energy: -132.946418 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.615 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -573.772040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189632 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -146.699018 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -489.441837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426570 (E_RNA) where: Base-Base interactions energy: -367.751 where: short stacking energy: -129.655 Base-Backbone interact. energy: 5.727 local terms energy: -135.402489 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -495.008344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911882 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.497 local terms energy: -130.753668 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.617011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059991 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.135 local terms energy: -158.155797 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -612.276587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.276587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.709865 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -175.806 Base-Backbone interact. energy: 0.339 local terms energy: -164.999430 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.043 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.197691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253533 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.003 local terms energy: -160.641640 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.071 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -576.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820884 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -139.243443 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.019300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242395 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.002 local terms energy: -153.320619 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -573.231678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204061 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.002 local terms energy: -151.187736 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -556.374532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728983 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.002 local terms energy: -141.683515 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -570.324764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616881 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.237 local terms energy: -147.937900 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.635 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -493.655083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.270205 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -143.168 Base-Backbone interact. energy: 6.502 local terms energy: -137.628315 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -503.375378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.375378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946589 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -134.004 Base-Backbone interact. energy: 3.155 local terms energy: -132.044658 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.791069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099464 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.279 local terms energy: -170.140822 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974413 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -167.518162 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.389971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653201 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -163.553 Base-Backbone interact. energy: 1.611 local terms energy: -152.638836 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -591.388035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755640 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -152.674463 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.720332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843166 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.002 local terms energy: -156.757515 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.918 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -578.641747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633408 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.000 local terms energy: -154.589205 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.034 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -577.355226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567022 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.007 local terms energy: -155.905504 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -49.918 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -544.901436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.298561 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.002 local terms energy: -132.512962 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -48.922 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -491.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.758251 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.451 local terms energy: -128.335474 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -521.668043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039531 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -148.978 Base-Backbone interact. energy: -1.134 local terms energy: -123.490994 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -611.669645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713878 (E_RNA) where: Base-Base interactions energy: -451.755 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.957977 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.916 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -599.993296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111389 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -168.769 Base-Backbone interact. energy: 0.877 local terms energy: -168.383185 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.457 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.029340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254529 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.158 local terms energy: -170.848214 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -597.488746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834615 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.575 local terms energy: -159.251400 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -589.460812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072122 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.316 local terms energy: -159.698508 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -576.501841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614699 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -167.028 Base-Backbone interact. energy: 0.627 local terms energy: -148.549680 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -583.582029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051615 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.013 local terms energy: -158.687019 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.557 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -559.895249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806366 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -147.462753 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.801 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -495.975324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.975324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087543 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -139.182 Base-Backbone interact. energy: 1.169 local terms energy: -126.662838 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -488.504911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156097 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.291 local terms energy: -120.968706 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -611.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396642 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.014 local terms energy: -164.066278 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.440747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.577625 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.008 local terms energy: -156.426801 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -605.763046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033183 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.356 local terms energy: -170.646791 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -601.704264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.704264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870682 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.001 local terms energy: -154.098199 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.414 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -585.927586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164405 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.003 local terms energy: -157.304154 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.675 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: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.094734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588677 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.313 local terms energy: -148.439161 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -581.836275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081841 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.004 local terms energy: -155.395450 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -50.865 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -564.842986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056360 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.005 local terms energy: -135.174765 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.826 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -504.539754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519534 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -144.441 Base-Backbone interact. energy: -1.352 local terms energy: -129.591626 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298768 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.622 local terms energy: -128.906851 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -611.519965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537762 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.006 local terms energy: -161.990106 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.633 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -610.225415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.225415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481289 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.414 local terms energy: -172.292734 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.537 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -595.968367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109740 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.014 local terms energy: -157.424708 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.282 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -590.359285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523199 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.000 local terms energy: -158.909076 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -570.508480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465528 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.004 local terms energy: -140.447046 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.296178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834578 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.002 local terms energy: -149.593810 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -580.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124073 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -151.355321 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.599 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -562.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732979 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.002 local terms energy: -152.172342 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.658 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -502.096553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954048 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.357 local terms energy: -122.959426 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -499.484754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786551 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -140.284 Base-Backbone interact. energy: -0.111 local terms energy: -120.769269 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -616.303774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.458031 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.005 local terms energy: -174.284212 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.850 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -608.282773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612054 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.002 local terms energy: -168.742420 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -52.024 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117625 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.041 local terms energy: -155.625205 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.324 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -596.688024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057595 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.004 local terms energy: -167.366601 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.347 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: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -579.047023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497090 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.000 local terms energy: -157.403420 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.114 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: 448 Temperature: 1.150000 Total energy: -575.438558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703174 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.008 local terms energy: -142.964929 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -42.914 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -575.971392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352479 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.031 local terms energy: -157.906746 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.550 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -551.370944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673908 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.635 local terms energy: -123.612569 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.662 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -497.436231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971338 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.818 local terms energy: -125.576452 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.699 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -492.413726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370698 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.835 local terms energy: -128.152184 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.426064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.613941 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.157 local terms energy: -169.320345 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.564500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054345 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.000 local terms energy: -166.195665 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.062 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -605.226751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417618 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.001 local terms energy: -164.840732 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.736699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535835 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.001 local terms energy: -158.697063 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.154 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487184 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.002 local terms energy: -153.641007 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.817 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.308496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462698 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -144.454559 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -558.438916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.633871 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.042 local terms energy: -145.065415 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.657 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -565.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589016 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.009 local terms energy: -138.170322 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -47.825 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -491.181044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.181044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.507569 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -141.827 Base-Backbone interact. energy: 1.327 local terms energy: -132.740769 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -510.257148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440018 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -143.208 Base-Backbone interact. energy: 0.351 local terms energy: -123.890867 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -619.382527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.382527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.579226 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.000 local terms energy: -169.225598 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.283009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591368 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.000 local terms energy: -158.679899 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283167 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.491475 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -596.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971495 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.000 local terms energy: -162.459989 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.996 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -590.701756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102885 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.927209 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.815 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -569.639233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076251 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -137.273912 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -49.862 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -560.025217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588577 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.240 local terms energy: -146.705343 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -47.447 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -558.241697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476164 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -138.143916 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.635 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -497.571163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.571163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012681 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -148.494 Base-Backbone interact. energy: 2.572 local terms energy: -115.189649 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -34.667 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -479.549654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.549654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707751 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -139.063 Base-Backbone interact. energy: -1.014 local terms energy: -121.360704 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -612.911454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.001725 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.181929 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.316 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: 451 Temperature: 0.950000 Total energy: -602.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760201 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.000 local terms energy: -161.373462 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683238 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.127 local terms energy: -158.641232 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.354 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -602.050624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201542 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.000 local terms energy: -164.600412 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376860 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.003 local terms energy: -152.849430 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -51.168 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -568.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181212 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.001 local terms energy: -143.172159 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -567.219620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907256 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.002 local terms energy: -143.609978 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.247 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: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -518.078932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.708426 (E_RNA) where: Base-Base interactions energy: -375.878 where: short stacking energy: -135.129 Base-Backbone interact. energy: -1.250 local terms energy: -142.579906 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.321 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -562.772035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569570 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -149.749082 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.865 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -461.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.614131 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.035 local terms energy: -116.819058 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -612.595402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.595402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724955 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.000 local terms energy: -163.756530 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -610.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151887 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.003 local terms energy: -164.746551 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -599.062414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232833 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.589 local terms energy: -170.522228 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -595.494940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834715 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.000 local terms energy: -158.912365 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.037 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389157 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.010 local terms energy: -153.231661 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.795872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989608 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.243 local terms energy: -143.574616 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -49.007 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -578.818214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176340 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.003 local terms energy: -141.002058 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -521.215127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219679 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -139.948 Base-Backbone interact. energy: 3.804 local terms energy: -133.800044 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -556.036945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341569 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -131.770202 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.432 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -480.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799480 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.215 local terms energy: -121.865596 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480002 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.008 local terms energy: -160.662011 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.435 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.506026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645077 (E_RNA) where: Base-Base interactions energy: -449.354 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.001 local terms energy: -155.290126 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.915035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243104 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.041 local terms energy: -154.563595 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -598.713589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898805 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.281 local terms energy: -162.334212 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -50.753 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -588.800829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572452 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.005 local terms energy: -145.301359 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.079 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -585.364842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536420 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -149.347292 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.396 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -566.817814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075509 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.010 local terms energy: -150.418296 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.057 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -578.180791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342528 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -149.994373 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.786 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -518.250157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.887178 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -137.035 Base-Backbone interact. energy: 5.742 local terms energy: -140.592617 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -497.170640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171790 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -128.539 Base-Backbone interact. energy: 3.049 local terms energy: -131.064178 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -618.151695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.151695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.518137 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.157 local terms energy: -172.653735 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -604.566121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.566121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851774 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.002 local terms energy: -159.093978 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.850 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -591.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832531 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.004 local terms energy: -155.040924 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -596.432492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634623 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.001 local terms energy: -157.414338 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -585.519883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816775 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.002 local terms energy: -154.998447 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.182 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: 454 Temperature: 1.150000 Total energy: -586.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043867 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -161.763434 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.591 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -575.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681377 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.004 local terms energy: -144.112521 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -588.200680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434067 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.003 local terms energy: -153.675852 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -509.996298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221335 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -142.937 Base-Backbone interact. energy: 4.782 local terms energy: -141.844172 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -486.680739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.473406 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -135.450 Base-Backbone interact. energy: -1.402 local terms energy: -118.269694 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -611.397812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.572650 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.296228 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.157 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996701 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.333 local terms energy: -160.792171 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -601.114834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.413389 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.851919 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.636 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.476116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573363 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.011 local terms energy: -158.812608 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.979 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -596.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098042 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.598821 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -560.837775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402894 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -148.746806 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -578.024434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619386 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.005 local terms energy: -146.740654 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -567.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075309 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.008 local terms energy: -149.663385 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.254 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -509.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.094941 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -146.121 Base-Backbone interact. energy: 2.298 local terms energy: -133.293910 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -475.926518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.747832 (E_RNA) where: Base-Base interactions energy: -349.051 where: short stacking energy: -121.897 Base-Backbone interact. energy: 1.106 local terms energy: -128.802034 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050541 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.002 local terms energy: -171.013511 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -610.176559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232010 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.005 local terms energy: -167.499579 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -603.270611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801120 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.556705 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -579.908144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061431 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.004 local terms energy: -143.762250 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -590.517547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747970 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.214770 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -563.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048660 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.042 local terms energy: -143.962314 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -48.446 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -574.145184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474584 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.395 local terms energy: -149.775123 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -562.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704544 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.240 local terms energy: -142.895683 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.091 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: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -506.426015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.426015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892850 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.697 local terms energy: -116.414156 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.467 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -483.448013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244467 (E_RNA) where: Base-Base interactions energy: -351.012 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.166 local terms energy: -136.066358 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -39.956 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -612.003900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.003900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037494 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.320 local terms energy: -162.434026 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.163660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.163660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306033 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.307523 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.518 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -594.663669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188553 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.003 local terms energy: -156.477763 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.291748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949207 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.281 local terms energy: -168.211951 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -583.947645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263833 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.042 local terms energy: -162.103604 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -579.408835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677133 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.000 local terms energy: -147.948931 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.737 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.869453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284717 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.017 local terms energy: -152.115882 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.342 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -555.979839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242100 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.011 local terms energy: -150.697671 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.817 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -507.622540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250544 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.315 local terms energy: -129.255712 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -491.311389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.868714 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -133.903 Base-Backbone interact. energy: 1.309 local terms energy: -126.905303 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -616.198283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330422 (E_RNA) where: Base-Base interactions energy: -451.142 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.041 local terms energy: -165.147067 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -606.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472686 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.010 local terms energy: -163.181277 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -604.315452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836511 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -167.054 Base-Backbone interact. energy: 2.137 local terms energy: -170.268726 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -596.700539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933508 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.002 local terms energy: -161.884417 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -581.054987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252858 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -138.954878 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -576.591975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951626 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -148.593675 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -571.143053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383251 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.001 local terms energy: -149.629118 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -551.376286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003910 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.044 local terms energy: -139.381140 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -505.206934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.206934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974397 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -140.309 Base-Backbone interact. energy: 0.270 local terms energy: -123.980293 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.664 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -493.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154004 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -128.728 Base-Backbone interact. energy: -1.469 local terms energy: -138.268136 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 5.521 (S_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: 459 Temperature: 0.900000 Total energy: -622.162041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257056 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.239 local terms energy: -176.993965 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -52.101 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -610.227163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.227163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602777 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.281 local terms energy: -169.668302 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.906854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176714 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.083 local terms energy: -153.088347 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -593.720860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852361 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.021 local terms energy: -160.412660 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.891 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -581.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344026 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -149.716140 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -44.822 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -585.207576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515245 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.001 local terms energy: -152.270490 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.303 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.645957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897490 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.005 local terms energy: -139.074700 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -546.966628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.966628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373263 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.403 local terms energy: -132.928737 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -46.424 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -510.879986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.336762 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.615 local terms energy: -140.802821 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.747 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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -515.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.593540 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -132.138 Base-Backbone interact. energy: -1.850 local terms energy: -139.457867 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.452 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -612.315807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.315807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649611 (E_RNA) where: Base-Base interactions energy: -448.892 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.003 local terms energy: -163.754508 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.965 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412616 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.579 local terms energy: -161.930262 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -606.519514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856832 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.000 local terms energy: -167.329283 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -50.939 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: 460 Temperature: 1.050000 Total energy: -600.953705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648866 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.122 local terms energy: -161.757949 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.007 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -590.706836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896091 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.001 local terms energy: -163.843520 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -580.027569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112592 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -151.550060 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.177 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -563.736374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854356 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.969 local terms energy: -140.832130 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -46.346 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -565.912205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217795 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.175 local terms energy: -141.241641 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -504.849583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.454001 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -143.880 Base-Backbone interact. energy: 0.089 local terms energy: -118.506760 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -487.077516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296387 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -127.509 Base-Backbone interact. energy: -2.275 local terms energy: -128.613682 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 3.219 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -614.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.662628 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -179.369 Base-Backbone interact. energy: -0.286 local terms energy: -163.794356 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.061 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.234169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.234169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723650 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.004 local terms energy: -161.845622 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -602.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608982 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.696310 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.644 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.197846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336533 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.004 local terms energy: -146.068738 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.896 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -590.538988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772057 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.000 local terms energy: -158.451281 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -574.373237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534037 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.001 local terms energy: -152.284062 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.928 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -550.564394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155452 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.006 local terms energy: -136.196269 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -569.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251720 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.634 local terms energy: -144.350660 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.193 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -497.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945527 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -154.411 Base-Backbone interact. energy: 0.490 local terms energy: -108.868043 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -483.009940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292380 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.145 local terms energy: -116.297638 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -609.324938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.324938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390203 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.123 local terms energy: -168.857556 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.478811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972036 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.282 local terms energy: -159.525996 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -597.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715189 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -155.757329 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -592.529892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962220 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.001 local terms energy: -160.671666 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.881 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.354505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601855 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.043 local terms energy: -150.087663 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.409 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -578.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989049 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.004 local terms energy: -156.098226 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.379924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006840 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.135 local terms energy: -146.300256 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -566.216845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604332 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.000 local terms energy: -141.040597 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -500.914234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535567 (E_RNA) where: Base-Base interactions energy: -366.295 where: short stacking energy: -139.502 Base-Backbone interact. energy: 1.442 local terms energy: -136.683268 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -495.584204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561893 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -139.486 Base-Backbone interact. energy: 3.829 local terms energy: -133.085982 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.499 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -620.389354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.389354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.625509 (E_RNA) where: Base-Base interactions energy: -451.133 where: short stacking energy: -178.604 Base-Backbone interact. energy: -0.401 local terms energy: -169.091133 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -53.188 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.986361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435291 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.042 local terms energy: -166.768294 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -52.180 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -600.072916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143222 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.002 local terms energy: -164.890435 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -582.781958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802773 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.001 local terms energy: -150.417347 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.827891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227306 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.002 local terms energy: -155.411371 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -568.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568226 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.124 local terms energy: -138.535977 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -574.152131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.152131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400797 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.002 local terms energy: -153.967211 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.726 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -571.546752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857035 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.016 local terms energy: -145.485700 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.039 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -489.855762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.855762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.808248 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -139.197 Base-Backbone interact. energy: 2.994 local terms energy: -128.623908 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 2.952 (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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -493.586450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.586450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.552401 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -141.489 Base-Backbone interact. energy: 7.361 local terms energy: -130.429288 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.303862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393465 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.169 local terms energy: -166.033891 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.952 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -607.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056388 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.000 local terms energy: -166.394690 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.682942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787821 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.000 local terms energy: -166.385836 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.859236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049459 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -160.992 Base-Backbone interact. energy: 0.466 local terms energy: -158.558436 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -576.754081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046327 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.003 local terms energy: -152.270143 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.450124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.729804 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -149.768233 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -567.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249992 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.591 local terms energy: -143.022710 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.154 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -555.582023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000727 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -145.295207 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -506.024067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.024067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037257 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -142.185 Base-Backbone interact. energy: 2.027 local terms energy: -126.328317 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -477.438158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775004 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.086 local terms energy: -120.221768 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -601.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510817 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.004 local terms energy: -159.964917 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.568 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.200715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376539 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.000 local terms energy: -169.930036 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.457 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.612662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679467 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -171.764 Base-Backbone interact. energy: 0.210 local terms energy: -155.524038 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -588.143543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732650 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.004 local terms energy: -158.270787 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.298518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364045 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.002 local terms energy: -151.970116 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -46.496 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -585.884265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985216 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.001 local terms energy: -155.986931 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -569.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494894 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.002 local terms energy: -139.787141 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.293 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -562.311326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638939 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.042 local terms energy: -143.680027 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -45.463 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -511.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391534 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -141.142 Base-Backbone interact. energy: -1.281 local terms energy: -129.284477 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -498.248816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469542 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.250 local terms energy: -116.195704 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.346013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497208 (E_RNA) where: Base-Base interactions energy: -456.093 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.403604 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -47.814 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.443581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.618731 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -166.656 Base-Backbone interact. energy: 0.798 local terms energy: -162.144697 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -597.526588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066398 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.001 local terms energy: -162.818669 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.366 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: 466 Temperature: 1.050000 Total energy: -585.519583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534124 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.003 local terms energy: -152.988273 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -582.256302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432379 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.007 local terms energy: -159.679009 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108739 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -148.020858 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.544 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -569.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937853 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.002 local terms energy: -147.458689 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -547.774715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964931 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.044 local terms energy: -140.289788 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.765 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -511.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.591241 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -141.544 Base-Backbone interact. energy: 0.108 local terms energy: -135.048483 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -502.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.026387 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.553 local terms energy: -136.711130 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -611.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421199 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.133 local terms energy: -167.497450 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -609.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.184547 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.005 local terms energy: -167.925770 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.872 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -609.228876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644048 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.006 local terms energy: -162.604234 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.505 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -590.021806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446123 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.009 local terms energy: -153.723464 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.504559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046290 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.004 local terms energy: -149.704688 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -51.515 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -576.789566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177488 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.013 local terms energy: -160.189761 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.235486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438128 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.023 local terms energy: -152.620831 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -549.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.190482 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.014 local terms energy: -132.330497 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -509.356676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.356676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705401 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -139.547 Base-Backbone interact. energy: 0.261 local terms energy: -132.903341 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -492.447958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093972 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -128.057 Base-Backbone interact. energy: 1.325 local terms energy: -132.667042 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -612.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105879 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.001 local terms energy: -170.622271 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.988208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203899 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.000 local terms energy: -160.219156 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -608.030606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338344 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -160.802198 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.204130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397553 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.002 local terms energy: -155.853033 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.923 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -585.510997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770093 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -152.116403 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -567.834215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968712 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.282 local terms energy: -149.423069 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.958584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114666 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.007 local terms energy: -148.589018 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -560.843590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.843590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320214 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.002 local terms energy: -146.575536 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -497.695296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.695296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.984643 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.207 local terms energy: -134.271800 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -496.298811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838638 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.543 local terms energy: -135.992221 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.562091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.562091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854588 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.158 local terms energy: -162.994486 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.774 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -609.747021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.747021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879108 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.002 local terms energy: -164.387147 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.230 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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970294 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.003 local terms energy: -157.240385 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.551 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -585.106477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295184 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.008 local terms energy: -160.125165 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.526 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: 469 Temperature: 1.100000 Total energy: -579.637617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839865 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.044 local terms energy: -158.892451 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -576.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737565 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.156 local terms energy: -158.055439 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.091602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.266730 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.008 local terms energy: -151.951624 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -570.726402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409269 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -152.866617 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -505.374258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116303 (E_RNA) where: Base-Base interactions energy: -371.971 where: short stacking energy: -133.798 Base-Backbone interact. energy: -1.214 local terms energy: -134.931084 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -33.076 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -482.878885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.259385 (E_RNA) where: Base-Base interactions energy: -357.533 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.038 local terms energy: -128.688577 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -613.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.763520 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.001 local terms energy: -169.498986 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -605.286589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608547 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.009 local terms energy: -159.373455 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.727 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.626594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804529 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.018 local terms energy: -159.942616 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.297441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505992 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.001 local terms energy: -151.328528 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -588.179899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557026 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.003 local terms energy: -166.050992 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -573.588031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950269 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.002 local terms energy: -147.483915 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -566.835009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184803 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.157 local terms energy: -151.813397 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.966 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -551.908424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459573 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.001 local terms energy: -142.428678 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -498.658333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.324152 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -144.637 Base-Backbone interact. energy: 1.670 local terms energy: -121.824991 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.516 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -482.634916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907605 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -133.384 Base-Backbone interact. energy: 0.447 local terms energy: -129.372370 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -34.116 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -613.310794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497528 (E_RNA) where: Base-Base interactions energy: -453.697 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.287267 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.303657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413619 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.006 local terms energy: -165.238819 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -601.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151357 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.241 local terms energy: -163.067431 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -588.210291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814921 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -158.099108 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.118274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572783 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.751611 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -569.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.452371 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.158 local terms energy: -160.049681 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -560.886330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074489 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.044 local terms energy: -142.267626 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.762 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.183526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559908 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.241 local terms energy: -152.114409 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.121 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: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -519.084876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420068 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.508 local terms energy: -145.686855 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -460.417076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.417076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.242281 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.492 local terms energy: -129.767665 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -610.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875324 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.001 local terms energy: -170.703440 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.584 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -614.826117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.826117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066251 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.011 local terms energy: -163.593775 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.240 (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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.291225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663540 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.043 local terms energy: -168.011716 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -596.976611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040117 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.004 local terms energy: -159.314370 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -50.069 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -586.878439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.878439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301469 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -159.718707 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -566.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754064 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.041 local terms energy: -139.761751 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.388 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -572.750539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067192 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.002 local terms energy: -148.953851 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.605 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -568.734907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133942 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.006 local terms energy: -144.658614 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -468.049595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.049595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806936 (E_RNA) where: Base-Base interactions energy: -345.414 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.891 local terms energy: -124.501319 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -503.623426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.623426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558950 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -144.887 Base-Backbone interact. energy: 0.120 local terms energy: -128.159497 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.251446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.370180 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.002 local terms energy: -166.885844 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.120 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -608.460171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775172 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.210039 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -48.402 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -593.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577255 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.281 local terms energy: -151.824096 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -597.587128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882725 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.000 local terms energy: -163.117991 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.296 (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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -600.353410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443599 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.287593 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.205 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -583.270459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757963 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -146.620459 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -575.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662275 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.002 local terms energy: -147.675206 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.943 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -558.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831811 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.295 local terms energy: -145.436351 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -46.702 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -483.537092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214773 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -135.098 Base-Backbone interact. energy: 0.460 local terms energy: -126.691715 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 6.678 (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: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -499.375980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.375980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546476 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -140.629 Base-Backbone interact. energy: 0.727 local terms energy: -117.017582 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -36.748 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253970 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.003 local terms energy: -162.830299 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.504 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -597.559537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681114 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.046 local terms energy: -155.119327 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.384 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -593.272617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658332 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.042 local terms energy: -155.345260 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -589.359138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.359138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837667 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.005 local terms energy: -166.052526 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.242 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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.240983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734724 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -152.466741 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -578.428654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801591 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -154.673049 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.894132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054004 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.130 local terms energy: -137.702817 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -568.291326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618738 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.364 local terms energy: -144.067447 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -510.079804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221870 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -143.507 Base-Backbone interact. energy: 0.520 local terms energy: -121.799072 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -484.990023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.990023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.863658 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -133.348 Base-Backbone interact. energy: 0.547 local terms energy: -119.747217 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -38.326 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -614.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240586 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.000 local terms energy: -169.500812 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -606.587068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705807 (E_RNA) where: Base-Base interactions energy: -449.194 where: short stacking energy: -175.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.510831 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -601.936771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396177 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.000 local terms energy: -159.871683 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -587.522515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913025 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -156.167138 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -581.661764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095511 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.123 local terms energy: -148.117799 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -560.079579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772965 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.016 local terms energy: -136.084959 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -565.637732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109486 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.005 local terms energy: -154.853116 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -583.782839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874472 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -148.721042 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -510.407027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157931 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -141.936 Base-Backbone interact. energy: 0.315 local terms energy: -135.697455 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -482.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.378971 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.815 local terms energy: -117.633130 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 5.797 (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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970121 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -162.358344 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -604.786348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056576 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.041 local terms energy: -161.370715 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -602.180294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305089 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.001 local terms energy: -158.895328 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.627676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831261 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -156.940794 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -573.063138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659760 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.001 local terms energy: -148.665905 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -580.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118958 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.211 local terms energy: -148.524284 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.969 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.428564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534290 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.279 local terms energy: -135.762608 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.631 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -565.948752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474180 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.002 local terms energy: -133.038790 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -486.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712124 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -135.226 Base-Backbone interact. energy: 2.675 local terms energy: -116.796501 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -511.238369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860466 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.643 local terms energy: -125.065710 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.622130 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.002 local terms energy: -169.509348 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -600.466324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617335 (E_RNA) where: Base-Base interactions energy: -444.092 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -156.523682 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.593 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.361751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980761 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.737266 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -597.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372632 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.217 local terms energy: -159.723022 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -587.131739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485689 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -146.164110 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -570.914979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195324 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.781028 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -570.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590915 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -150.052032 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.420 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -490.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.225221 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.070 local terms energy: -122.463520 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -563.762384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457588 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.640 local terms energy: -148.139350 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -503.788624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.788624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135582 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -137.155 Base-Backbone interact. energy: 3.116 local terms energy: -121.910419 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -40.538 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722882 (E_RNA) where: Base-Base interactions energy: -449.255 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.467101 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -603.179056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431801 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.076 local terms energy: -160.496889 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -605.282188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374883 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.000 local terms energy: -159.396419 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.205320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363309 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.170 local terms energy: -161.761672 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.378280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531343 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -148.775532 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -582.134946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408132 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.082 local terms energy: -158.532711 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -567.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916279 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.076 local terms energy: -148.049181 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.759 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -483.626620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410945 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -137.285 Base-Backbone interact. energy: -1.775 local terms energy: -129.086627 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -545.650255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976267 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.043 local terms energy: -129.455449 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -44.841 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: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -487.855467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884044 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -129.270 Base-Backbone interact. energy: 6.617 local terms energy: -138.543157 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -606.147245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377249 (E_RNA) where: Base-Base interactions energy: -451.541 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.007 local terms energy: -154.829931 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -606.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035938 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.430041 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -601.061403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282316 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.004 local terms energy: -162.658146 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -52.030 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -589.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523356 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.001 local terms energy: -158.514354 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -574.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032733 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.280 local terms energy: -149.874090 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -582.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208722 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -150.407971 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.203 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -582.419982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710979 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.002 local terms energy: -154.992006 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -558.159087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886154 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.065453 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -474.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.899476 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -124.476 Base-Backbone interact. energy: 0.427 local terms energy: -123.475825 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -494.098128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200639 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.005 local terms energy: -126.687186 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -602.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493442 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.042 local terms energy: -167.367724 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -53.117 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -610.726213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849496 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.001 local terms energy: -166.394937 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781026 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.002 local terms energy: -164.503264 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -590.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315036 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.000 local terms energy: -155.966294 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.853 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -592.063061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254384 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.000 local terms energy: -166.515700 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -573.607609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713353 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.002 local terms energy: -147.120483 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.773015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988869 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.003 local terms energy: -151.256719 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -563.177597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658600 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.016 local terms energy: -144.520654 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -47.233 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -511.622644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158133 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -137.034 Base-Backbone interact. energy: -1.033 local terms energy: -129.232679 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.217 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -473.333066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046146 (E_RNA) where: Base-Base interactions energy: -349.456 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.311 local terms energy: -125.279187 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -600.939029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123608 (E_RNA) where: Base-Base interactions energy: -453.946 where: short stacking energy: -177.548 Base-Backbone interact. energy: -0.011 local terms energy: -147.166511 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -602.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960873 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.041 local terms energy: -168.223644 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -601.686320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736162 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.696749 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.372112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756679 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.002 local terms energy: -156.078826 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.364 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: 481 Temperature: 1.100000 Total energy: -593.374137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828573 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.123 local terms energy: -153.509135 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.848 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: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -563.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.968507 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -158.155 Base-Backbone interact. energy: 0.359 local terms energy: -138.070225 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -569.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920642 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -147.866434 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -556.257393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532355 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.004 local terms energy: -143.828055 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -503.964973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.799591 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.470 local terms energy: -136.372047 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -479.957860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213743 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -132.482 Base-Backbone interact. energy: 2.809 local terms energy: -119.656527 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -605.857028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950645 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.251 local terms energy: -168.419554 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012141 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.002 local terms energy: -164.892129 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -602.279132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477337 (E_RNA) where: Base-Base interactions energy: -440.657 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -161.819698 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.511 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -598.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811693 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.005 local terms energy: -156.469899 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -587.371169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882828 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.000 local terms energy: -161.339099 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -570.689624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197849 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.006 local terms energy: -148.556035 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -559.517537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029423 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.238 local terms energy: -153.891871 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240776 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.003 local terms energy: -137.083049 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -491.129194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.129194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575547 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -133.775 Base-Backbone interact. energy: 0.833 local terms energy: -125.808616 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -439.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678701 (E_RNA) where: Base-Base interactions energy: -344.116 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.055 local terms energy: -100.507850 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -605.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832510 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.042 local terms energy: -164.599871 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.102 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -599.864127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212929 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.002 local terms energy: -161.509461 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -604.589487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.589487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785075 (E_RNA) where: Base-Base interactions energy: -449.031 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -155.753236 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.305 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -597.032416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338816 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.134 local terms energy: -160.187417 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.695142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003718 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.455 local terms energy: -152.796421 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.591 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -579.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562138 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.003 local terms energy: -151.363873 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -47.997 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -574.108209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294810 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.294 local terms energy: -144.488942 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.238 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -564.190333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956492 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.157 local terms energy: -151.025430 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.766 (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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -485.786348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960402 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -137.040 Base-Backbone interact. energy: -1.010 local terms energy: -122.660858 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -38.305 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -440.564145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.564145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.666303 (E_RNA) where: Base-Base interactions energy: -340.566 where: short stacking energy: -130.024 Base-Backbone interact. energy: 1.902 local terms energy: -104.002391 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -614.873567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.873567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.932869 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.002 local terms energy: -168.552237 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -607.050378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174632 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.034 local terms energy: -165.628931 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.011 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -596.127757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346220 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.996526 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.688 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241770 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -168.849 Base-Backbone interact. energy: 0.235 local terms energy: -160.676617 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.711249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812779 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.017 local terms energy: -155.358863 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.801 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -587.546734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083808 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.128 local terms energy: -161.430109 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -568.287440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510019 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.004 local terms energy: -150.616082 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -557.090872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197540 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.013 local terms energy: -142.446576 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -502.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704774 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -135.335 Base-Backbone interact. energy: 2.083 local terms energy: -142.190181 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -450.131572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.131572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014310 (E_RNA) where: Base-Base interactions energy: -339.033 where: short stacking energy: -128.077 Base-Backbone interact. energy: 0.063 local terms energy: -119.044690 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.634828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767086 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.001 local terms energy: -168.938894 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -604.714281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022605 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -172.431 Base-Backbone interact. energy: 0.909 local terms energy: -166.935259 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -601.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959973 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -171.076 Base-Backbone interact. energy: -1.332 local terms energy: -169.012650 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -586.023183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115039 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.124 local terms energy: -160.903690 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.940 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: 485 Temperature: 1.100000 Total energy: -588.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184150 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.007 local terms energy: -158.627318 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770815 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.272 local terms energy: -151.105897 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.081 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -574.019832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333581 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.002 local terms energy: -146.772355 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -515.325180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883965 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.168 local terms energy: -130.317578 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 5.559 (S_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: 485 Temperature: 1.300000 Total energy: -551.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.799040 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.009 local terms energy: -138.768265 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -447.890145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.241667 (E_RNA) where: Base-Base interactions energy: -347.020 where: short stacking energy: -122.358 Base-Backbone interact. energy: 3.044 local terms energy: -108.266161 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -30.895 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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -615.889782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.889782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.028044 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.281 local terms energy: -172.403186 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -610.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415047 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -166.576046 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -52.478 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -593.466556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625902 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.000 local terms energy: -150.120927 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -586.944363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255700 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.066 local terms energy: -148.437888 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.352 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -593.178170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491187 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.610717 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -579.143965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762487 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.003 local terms energy: -149.613189 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -530.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780674 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -149.967 Base-Backbone interact. energy: 1.986 local terms energy: -133.224672 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -42.006 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -568.513680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827499 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.001 local terms energy: -141.605532 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.738 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -475.514121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.514121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.735043 (E_RNA) where: Base-Base interactions energy: -343.136 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.284 local terms energy: -135.315435 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -529.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547040 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.003 local terms energy: -116.029146 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -7.077 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -610.304679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.304679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456511 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.008 local terms energy: -169.165288 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.492764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672953 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.002 local terms energy: -159.371927 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -607.870188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944375 (E_RNA) where: Base-Base interactions energy: -452.349 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.004 local terms energy: -155.591277 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.661 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -591.756939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131127 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.004 local terms energy: -158.982699 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -586.561466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816286 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -160.462 Base-Backbone interact. energy: 0.860 local terms energy: -161.560487 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -581.980400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143552 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -170.306 Base-Backbone interact. energy: 0.087 local terms energy: -144.203148 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.202 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -527.795215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397951 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -144.600 Base-Backbone interact. energy: -1.073 local terms energy: -134.376886 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -570.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623890 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.486 local terms energy: -152.690572 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.837 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -483.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.173208 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -139.738 Base-Backbone interact. energy: 1.516 local terms energy: -115.342742 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.846 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -551.731368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059149 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.000 local terms energy: -137.797949 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.006654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284861 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.001 local terms energy: -159.135072 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.240 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -598.318912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976513 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.709804 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.368 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -594.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650742 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.028 local terms energy: -160.501784 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -592.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035930 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.003 local terms energy: -163.880741 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -52.518 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -580.225069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154073 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.125 local terms energy: -161.921990 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.727422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174909 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.001 local terms energy: -157.837859 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -49.655 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: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -569.416970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696748 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.013 local terms energy: -145.502321 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.577 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: 488 Temperature: 1.250000 Total energy: -511.446562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.333237 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.619 local terms energy: -137.127464 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -546.183148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.183148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660672 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.002 local terms energy: -140.079964 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -490.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.412424 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -138.191 Base-Backbone interact. energy: 0.572 local terms energy: -125.556761 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.886 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.437798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.437798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667810 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.000 local terms energy: -167.072247 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -596.033888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324898 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.461 local terms energy: -155.745232 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -597.033812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289597 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -171.693 Base-Backbone interact. energy: 0.428 local terms energy: -159.351280 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -591.696891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074910 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.003 local terms energy: -155.042442 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -587.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943346 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.001 local terms energy: -160.330284 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.340 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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -573.303558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505896 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.000 local terms energy: -149.340441 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801662 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -161.916 Base-Backbone interact. energy: 0.630 local terms energy: -138.433516 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.032 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -553.005119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259737 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.001 local terms energy: -133.222967 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -508.922416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.626137 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.601 local terms energy: -138.417450 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.491 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -500.253053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322207 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.373 local terms energy: -131.088115 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -603.652257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910686 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -172.878 Base-Backbone interact. energy: 0.460 local terms energy: -158.720304 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -603.086953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470412 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.559 local terms energy: -157.903170 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.985 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: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -601.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387515 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.284 local terms energy: -158.436715 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -596.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149853 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.164 local terms energy: -157.531620 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -589.117774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397846 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.000 local terms energy: -164.561894 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.567 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370895 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -151.877883 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -565.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578075 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.002 local terms energy: -132.739663 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.373 (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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -568.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195045 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.016 local terms energy: -149.991730 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947027 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.009 local terms energy: -128.363117 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -511.811543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903713 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.402 local terms energy: -129.884104 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.317969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.515145 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -173.095 Base-Backbone interact. energy: 0.350 local terms energy: -164.875572 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -603.805971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854088 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.520113 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -600.213973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487389 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.467866 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.340 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.599914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964156 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.286 local terms energy: -156.849209 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.833 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -571.236708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615655 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.018 local terms energy: -145.885926 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -561.713383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862014 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.004 local terms energy: -146.725750 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -569.754875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005325 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.166 local terms energy: -146.175048 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -513.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905435 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.465 local terms energy: -125.217634 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.097 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -551.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756944 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.042 local terms energy: -146.383801 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -46.807 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: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -500.132488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.132488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.107885 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -135.641 Base-Backbone interact. energy: 1.300 local terms energy: -129.217069 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -610.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.843572 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -169.728067 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -602.607625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.788622 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -172.597 Base-Backbone interact. energy: 0.431 local terms energy: -160.160046 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -598.508764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036272 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.004 local terms energy: -162.842773 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.354 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -590.181211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282691 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.492673 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -577.329662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756313 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.000 local terms energy: -148.218902 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -50.322 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -575.489345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356001 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.621 local terms energy: -154.097956 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -574.359094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848411 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -149.928020 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -509.006393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.006393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819658 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -137.817 Base-Backbone interact. energy: -2.198 local terms energy: -132.874237 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -36.291 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: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -499.571164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.438418 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -145.634 Base-Backbone interact. energy: 0.173 local terms energy: -134.865472 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -549.917542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810879 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.162 local terms energy: -148.281500 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.118 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -609.302868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404039 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.004 local terms energy: -165.364616 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -602.461773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672771 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.479848 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.428 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -599.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848944 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.003 local terms energy: -159.969637 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -582.645030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777370 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.003 local terms energy: -152.439941 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.244 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -586.975747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303888 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.482 local terms energy: -153.872406 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.437 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: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -576.217506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310464 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -155.426901 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -574.843700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.843700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594835 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.127 local terms energy: -152.287533 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -525.273858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954526 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.035 local terms energy: -137.228705 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -40.777 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -495.895677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.935042 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -143.261 Base-Backbone interact. energy: 1.131 local terms energy: -123.271082 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 3.039 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -536.160558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.160558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.598529 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.532 local terms energy: -147.262029 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -617.129737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.129737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.283193 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.000 local terms energy: -170.313780 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.391 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -609.951109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095296 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -174.854833 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.084 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -607.024271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559819 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.001 local terms energy: -167.186015 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.647 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.776300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910561 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.001 local terms energy: -158.263996 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -594.257345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782754 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.247770 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -585.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472444 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.001 local terms energy: -167.536587 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -579.423484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642479 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.005 local terms energy: -152.531851 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -516.941631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116027 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -147.729 Base-Backbone interact. energy: 5.598 local terms energy: -137.919814 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -36.998 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -558.691388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655709 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.296 local terms energy: -150.679155 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -473.461907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104640 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -138.534 Base-Backbone interact. energy: 0.562 local terms energy: -115.025004 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -612.298393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.298393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.842582 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.003 local terms energy: -175.838873 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -52.263 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -600.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562539 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.803611 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -601.762580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969035 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.000 local terms energy: -164.959714 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -593.500393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718139 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.157 local terms energy: -153.071648 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -595.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771281 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.000 local terms energy: -156.184494 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -585.620899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194710 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.002 local terms energy: -159.916557 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -571.882192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127236 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.041 local terms energy: -138.532335 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -567.176765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309101 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.012 local terms energy: -140.985315 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.749 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: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -512.350767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.350767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397355 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -147.251 Base-Backbone interact. energy: 1.295 local terms energy: -134.966216 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -490.163439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038936 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -138.476 Base-Backbone interact. energy: 2.276 local terms energy: -131.213818 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -37.835 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -618.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.085715 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.333 local terms energy: -176.094474 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.958371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336008 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.160 local terms energy: -165.770913 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.378 (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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -599.098123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373883 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -160.172521 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130063 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.122 local terms energy: -160.869489 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.702 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -578.033984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321918 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.001 local terms energy: -150.913370 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -581.658578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078501 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.002 local terms energy: -160.857010 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -564.206724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692513 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.018 local terms energy: -147.798029 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -565.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695985 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -141.285711 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.184 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: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -505.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862753 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -145.826 Base-Backbone interact. energy: 1.142 local terms energy: -136.644290 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -481.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080222 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -125.909 Base-Backbone interact. energy: 0.958 local terms energy: -119.052672 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -611.549362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728566 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -164.258921 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.462 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: 497 Temperature: 0.950000 Total energy: -605.081038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386514 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -172.676 Base-Backbone interact. energy: 0.442 local terms energy: -171.586538 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -592.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036207 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.125 local terms energy: -157.567010 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -588.666020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856061 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.001 local terms energy: -150.951540 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.397 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: 497 Temperature: 1.100000 Total energy: -591.664695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978471 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.020 local terms energy: -152.025530 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -574.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047586 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.003 local terms energy: -152.167938 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -569.723049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420691 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.011 local terms energy: -150.565959 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.669 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -517.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.224481 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -147.426 Base-Backbone interact. energy: 10.103 local terms energy: -140.155549 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -562.235220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162000 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.137 local terms energy: -146.572415 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.264 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -476.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.200854 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -126.225 Base-Backbone interact. energy: 1.113 local terms energy: -137.697286 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -618.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.678016 (E_RNA) where: Base-Base interactions energy: -452.467 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.002 local terms energy: -166.233723 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -613.334788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.334788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.495550 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -166.235656 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -585.110952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262996 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.016 local terms energy: -148.941543 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -46.634 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: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -582.594356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788834 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.007 local terms energy: -147.673061 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -581.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041082 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.016 local terms energy: -148.642581 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -576.711357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974911 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.008 local terms energy: -152.499703 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.419 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -580.041972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287006 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.158 local terms energy: -155.686264 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -515.328339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846037 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.988 local terms energy: -135.035025 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -575.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713115 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.101947 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -467.943515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.943515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.932524 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -124.274 Base-Backbone interact. energy: 0.008 local terms energy: -123.022079 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -611.351616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.589017 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.001 local terms energy: -173.616234 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -606.818068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151917 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.002 local terms energy: -166.513765 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -596.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898121 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.157 local terms energy: -158.351570 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -593.877517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231249 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.028 local terms energy: -161.065868 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.627 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: 499 Temperature: 1.100000 Total energy: -572.101697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065748 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -166.577 Base-Backbone interact. energy: 0.404 local terms energy: -149.998669 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -580.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359905 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.000 local terms energy: -153.820535 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.926 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -569.139169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426140 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.002 local terms energy: -150.223641 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -47.464 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -579.722250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996165 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.006 local terms energy: -150.533161 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -501.466396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860350 (E_RNA) where: Base-Base interactions energy: -373.682 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.099 local terms energy: -131.079653 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -468.163807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.163807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049220 (E_RNA) where: Base-Base interactions energy: -356.561 where: short stacking energy: -127.260 Base-Backbone interact. energy: 0.780 local terms energy: -117.267560 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 4.885 (S_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: 500 Temperature: 0.900000 Total energy: -607.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556288 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -165.115851 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -601.993413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518346 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.811403 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -598.720512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937823 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.003 local terms energy: -159.670472 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -591.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.342689 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.001 local terms energy: -161.082051 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -580.006076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297423 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.009 local terms energy: -154.443946 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.619 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -579.194701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480333 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.172 local terms energy: -149.574642 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -567.891464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221308 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.010 local terms energy: -159.933885 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -562.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652869 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.042 local terms energy: -145.502714 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.075 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: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -515.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193905 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.112 local terms energy: -129.299986 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -457.845022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877048 (E_RNA) where: Base-Base interactions energy: -341.825 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.282 local terms energy: -118.770221 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -604.109146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.377330 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.002 local terms energy: -170.616190 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -598.562198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641034 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.000 local terms energy: -160.831673 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -606.117528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271804 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -169.736 Base-Backbone interact. energy: 0.389 local terms energy: -161.034504 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -589.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441416 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.001 local terms energy: -169.130295 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -588.690833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774685 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.218 local terms energy: -154.924782 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -575.177317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609909 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.591 local terms energy: -150.976105 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.884 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: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -564.566559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876935 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.076037 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -566.370121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754365 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -160.955 Base-Backbone interact. energy: 0.608 local terms energy: -136.153799 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -46.657 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: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -513.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.332015 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -146.322 Base-Backbone interact. energy: 3.407 local terms energy: -137.499190 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -452.042971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.042971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877887 (E_RNA) where: Base-Base interactions energy: -337.467 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.862 local terms energy: -122.273571 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13691289 moves confirmed later: 13879880 all moves confirmed: 27571169 percent of confirmed moves: 3.446396 current total energy: -571.013634 recalc. total energy: -571.013634 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14155448 moves confirmed later: 14367384 all moves confirmed: 28522832 percent of confirmed moves: 3.565354 current total energy: -578.297863 recalc. total energy: -578.297863 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15132768 moves confirmed later: 15360364 all moves confirmed: 30493132 percent of confirmed moves: 3.811641 current total energy: -549.992503 recalc. total energy: -549.992503 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14454309 moves confirmed later: 14655490 all moves confirmed: 29109799 percent of confirmed moves: 3.638725 current total energy: -559.316590 recalc. total energy: -559.316590 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14029157 moves confirmed later: 14243748 all moves confirmed: 28272905 percent of confirmed moves: 3.534113 current total energy: -555.755063 recalc. total energy: -555.755063 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13783438 moves confirmed later: 13980433 all moves confirmed: 27763871 percent of confirmed moves: 3.470484 current total energy: -513.400905 recalc. total energy: -513.400905 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16086444 moves confirmed later: 16334314 all moves confirmed: 32420758 percent of confirmed moves: 4.052595 current total energy: -543.328471 recalc. total energy: -543.328471 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13708566 moves confirmed later: 13898810 all moves confirmed: 27607376 percent of confirmed moves: 3.450922 current total energy: -523.373506 recalc. total energy: -523.373506 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16825313 moves confirmed later: 17084905 all moves confirmed: 33910218 percent of confirmed moves: 4.238777 current total energy: -445.039674 recalc. total energy: -445.039674 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16598819 moves confirmed later: 16861328 all moves confirmed: 33460147 percent of confirmed moves: 4.182518 current total energy: -384.645570 recalc. total energy: -384.645570 out arg RESULTS//1/H194-358e19da_01 Time of doing 8000000 iterations: 4704.199 seconds